Molecule SMILES: OC1(CC1C=O)C#N
Rotational constants A, B, C (GHz): 4.07242, 1.27377, 1.20743
Dipole moment mu (Debye): 4.1055
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 992.7892
Zero-point vibrational energy (Hartree): 0.093361
Internal energy at 0 K (Hartree): -398.596564
Internal energy at 298.15 K (Hartree): -398.588695
Enthalpy at 298.15 K (Hartree): -398.58775
Free energy at 298.15 K (Hartree): -398.62903
Heat capacity at 298.15 K (cal/mol K): 27.892
Atomization energy at 0 K (kcal/mol): -1348.0901348801
Atomization energy at 298.15 K (kcal/mol): -1354.706589776
Atomization enthalpy at 298.15 K (kcal/mol): -1361.817521764
Atomization free energy at 298.15 K (kcal/mol): -1261.198336141