Molecule SMILES: CCc1ncc(=O)on1
Rotational constants A, B, C (GHz): 4.76188, 1.0616, 0.87739
Dipole moment mu (Debye): 3.4762
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.1055
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1269.4069
Zero-point vibrational energy (Hartree): 0.111688
Internal energy at 0 K (Hartree): -453.946216
Internal energy at 298.15 K (Hartree): -453.938173
Enthalpy at 298.15 K (Hartree): -453.937228
Free energy at 298.15 K (Hartree): -453.979411
Heat capacity at 298.15 K (cal/mol K): 29.108
Atomization energy at 0 K (kcal/mol): -1514.705069542
Atomization energy at 298.15 K (kcal/mol): -1522.98944336
Atomization enthalpy at 298.15 K (kcal/mol): -1531.285739849
Atomization free energy at 298.15 K (kcal/mol): -1412.150018654