Molecule SMILES: CC1C2C3NC3C2C1=O
Rotational constants A, B, C (GHz): 2.46352, 1.80943, 1.44327
Dipole moment mu (Debye): 4.008
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 975.5501
Zero-point vibrational energy (Hartree): 0.147763
Internal energy at 0 K (Hartree): -401.89561
Internal energy at 298.15 K (Hartree): -401.887923
Enthalpy at 298.15 K (Hartree): -401.886979
Free energy at 298.15 K (Hartree): -401.927597
Heat capacity at 298.15 K (cal/mol K): 30.175
Atomization energy at 0 K (kcal/mol): -1767.886753281
Atomization energy at 298.15 K (kcal/mol): -1779.0614335531
Atomization enthalpy at 298.15 K (kcal/mol): -1789.137345566
Atomization free energy at 298.15 K (kcal/mol): -1645.081359454