Molecule SMILES: OC12C3NC1C3CC2=O
Rotational constants A, B, C (GHz): 2.90477, 1.93629, 1.3461
Dipole moment mu (Debye): 3.4095
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 920.4338
Zero-point vibrational energy (Hartree): 0.125605
Internal energy at 0 K (Hartree): -437.839825
Internal energy at 298.15 K (Hartree): -437.833041
Enthalpy at 298.15 K (Hartree): -437.832097
Free energy at 298.15 K (Hartree): -437.870766
Heat capacity at 298.15 K (cal/mol K): 27.662
Atomization energy at 0 K (kcal/mol): -1596.5479308671
Atomization energy at 298.15 K (kcal/mol): -1606.511518769
Atomization enthalpy at 298.15 K (kcal/mol): -1615.401438772
Atomization free energy at 298.15 K (kcal/mol): -1486.2011007261