Molecule SMILES: OC1(CC=CC1=O)C#N
Rotational constants A, B, C (GHz): 2.20924, 1.65229, 1.42415
Dipole moment mu (Debye): 4.7986
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 972.3326
Zero-point vibrational energy (Hartree): 0.100641
Internal energy at 0 K (Hartree): -436.722749
Internal energy at 298.15 K (Hartree): -436.714844
Enthalpy at 298.15 K (Hartree): -436.7139
Free energy at 298.15 K (Hartree): -436.755484
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1523.4243070971
Atomization energy at 298.15 K (kcal/mol): -1530.9073519221
Atomization enthalpy at 298.15 K (kcal/mol): -1538.6112799151
Atomization free energy at 298.15 K (kcal/mol): -1427.5741898741