Molecule SMILES: OC1CC=C(C1)C#N
Rotational constants A, B, C (GHz): 4.76076, 1.33251, 1.16565
Dipole moment mu (Debye): 5.5139
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1006.6968
Zero-point vibrational energy (Hartree): 0.119716
Internal energy at 0 K (Hartree): -362.6918
Internal energy at 298.15 K (Hartree): -362.68443
Enthalpy at 298.15 K (Hartree): -362.683486
Free energy at 298.15 K (Hartree): -362.723633
Heat capacity at 298.15 K (cal/mol K): 27.251
Atomization energy at 0 K (kcal/mol): -1544.1848148531
Atomization energy at 298.15 K (kcal/mol): -1552.892129737
Atomization enthalpy at 298.15 K (kcal/mol): -1561.189681244
Atomization free energy at 298.15 K (kcal/mol): -1443.780864817