Molecule SMILES: OC12C3NC3C1C2C=O
Rotational constants A, B, C (GHz): 2.37878, 1.73817, 1.31766
Dipole moment mu (Debye): 3.3144
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 986.4714
Zero-point vibrational energy (Hartree): 0.122824
Internal energy at 0 K (Hartree): -437.790435
Internal energy at 298.15 K (Hartree): -437.782748
Enthalpy at 298.15 K (Hartree): -437.781804
Free energy at 298.15 K (Hartree): -437.82254
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1565.555261357
Atomization energy at 298.15 K (kcal/mol): -1574.9522086321
Atomization enthalpy at 298.15 K (kcal/mol): -1583.842128635
Atomization free energy at 298.15 K (kcal/mol): -1455.9388516921