Molecule SMILES: N=C1CC2CC(CO2)O1
Rotational constants A, B, C (GHz): 2.92964, 1.6421, 1.44001
Dipole moment mu (Debye): 3.2524
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 965.4526
Zero-point vibrational energy (Hartree): 0.150816
Internal energy at 0 K (Hartree): -439.1099
Internal energy at 298.15 K (Hartree): -439.102862
Enthalpy at 298.15 K (Hartree): -439.101918
Free energy at 298.15 K (Hartree): -439.141669
Heat capacity at 298.15 K (cal/mol K): 28.054
Atomization energy at 0 K (kcal/mol): -1765.679804128
Atomization energy at 298.15 K (kcal/mol): -1777.2611102321
Atomization enthalpy at 298.15 K (kcal/mol): -1787.337022245
Atomization free energy at 298.15 K (kcal/mol): -1642.481589667