Molecule SMILES: OC1CC2NC2C1C=O
Rotational constants A, B, C (GHz): 2.64259, 1.59397, 1.28239
Dipole moment mu (Debye): 3.944
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1023.0064
Zero-point vibrational energy (Hartree): 0.148842
Internal energy at 0 K (Hartree): -439.079408
Internal energy at 298.15 K (Hartree): -439.071629
Enthalpy at 298.15 K (Hartree): -439.070685
Free energy at 298.15 K (Hartree): -439.111797
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1746.5457997
Atomization energy at 298.15 K (kcal/mol): -1757.662121635
Atomization enthalpy at 298.15 K (kcal/mol): -1767.738033648
Atomization free energy at 298.15 K (kcal/mol): -1623.7366408191