Molecule SMILES: CC12NC1C1C2CC1=O
Rotational constants A, B, C (GHz): 3.84508, 1.32028, 1.20657
Dipole moment mu (Debye): 4.3447
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1072.4334
Zero-point vibrational energy (Hartree): 0.147199
Internal energy at 0 K (Hartree): -401.903113
Internal energy at 298.15 K (Hartree): -401.895342
Enthalpy at 298.15 K (Hartree): -401.894398
Free energy at 298.15 K (Hartree): -401.935198
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1772.5949533081
Atomization energy at 298.15 K (kcal/mol): -1783.7169228241
Atomization enthalpy at 298.15 K (kcal/mol): -1793.792834837
Atomization free energy at 298.15 K (kcal/mol): -1649.8510553631