Molecule SMILES: OC1CC2C1N2C=O
Rotational constants A, B, C (GHz): 6.81747, 1.2052, 1.10697
Dipole moment mu (Debye): 3.5999
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1032.9593
Zero-point vibrational energy (Hartree): 0.117958
Internal energy at 0 K (Hartree): -399.761074
Internal energy at 298.15 K (Hartree): -399.753645
Enthalpy at 298.15 K (Hartree): -399.752701
Free energy at 298.15 K (Hartree): -399.792905
Heat capacity at 298.15 K (cal/mol K): 27.157
Atomization energy at 0 K (kcal/mol): -1450.9790205561
Atomization energy at 298.15 K (kcal/mol): -1459.6486849
Atomization enthalpy at 298.15 K (kcal/mol): -1467.946236407
Atomization free energy at 298.15 K (kcal/mol): -1350.3177918301