Molecule SMILES: OC12CC1C1NC21
Rotational constants A, B, C (GHz): 5.26706, 2.70909, 2.3506
Dipole moment mu (Debye): 1.0454
Isotropic polarizability alpha (Bohr^3): 56.37
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 602.8075
Zero-point vibrational energy (Hartree): 0.113516
Internal energy at 0 K (Hartree): -324.475651
Internal energy at 298.15 K (Hartree): -324.469832
Enthalpy at 298.15 K (Hartree): -324.468888
Free energy at 298.15 K (Hartree): -324.504724
Heat capacity at 298.15 K (cal/mol K): 23.626
Atomization energy at 0 K (kcal/mol): -1312.3974229601
Atomization energy at 298.15 K (kcal/mol): -1321.18882405
Atomization enthalpy at 298.15 K (kcal/mol): -1328.894007061
Atomization free energy at 298.15 K (kcal/mol): -1219.388666489