Molecule SMILES: COC1C[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 1.95011, 1.74702, 1.09483
Dipole moment mu (Debye): 4.921
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1134.3174
Zero-point vibrational energy (Hartree): 0.147715
Internal energy at 0 K (Hartree): -476.223103
Internal energy at 298.15 K (Hartree): -476.214262
Enthalpy at 298.15 K (Hartree): -476.213318
Free energy at 298.15 K (Hartree): -476.257478
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1700.0398526921
Atomization energy at 298.15 K (kcal/mol): -1710.4891325601
Atomization enthalpy at 298.15 K (kcal/mol): -1720.565044573
Atomization free energy at 298.15 K (kcal/mol): -1578.220903013