Molecule SMILES: COC1C([NH3+])C1C([O-])=O
Rotational constants A, B, C (GHz): 1.95653, 1.58419, 1.19599
Dipole moment mu (Debye): 5.7471
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1120.5307
Zero-point vibrational energy (Hartree): 0.147345
Internal energy at 0 K (Hartree): -476.225631
Internal energy at 298.15 K (Hartree): -476.216484
Enthalpy at 298.15 K (Hartree): -476.21554
Free energy at 298.15 K (Hartree): -476.259867
Heat capacity at 298.15 K (cal/mol K): 33.232
Atomization energy at 0 K (kcal/mol): -1701.6261954441
Atomization energy at 298.15 K (kcal/mol): -1711.883457558
Atomization enthalpy at 298.15 K (kcal/mol): -1721.959369571
Atomization free energy at 298.15 K (kcal/mol): -1579.720022014