Molecule SMILES: OC1CC2C1CN2C=O
Rotational constants A, B, C (GHz): 3.25789, 1.13292, 1.06958
Dipole moment mu (Debye): 3.5531
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1181.9718
Zero-point vibrational energy (Hartree): 0.147936
Internal energy at 0 K (Hartree): -439.071938
Internal energy at 298.15 K (Hartree): -439.063565
Enthalpy at 298.15 K (Hartree): -439.062621
Free energy at 298.15 K (Hartree): -439.106494
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1741.8583074701
Atomization energy at 298.15 K (kcal/mol): -1752.6018890591
Atomization enthalpy at 298.15 K (kcal/mol): -1762.677801072
Atomization free energy at 298.15 K (kcal/mol): -1620.4089605921