Molecule SMILES: OC1CC(C=C1)C#N
Rotational constants A, B, C (GHz): 5.42107, 1.29194, 1.14114
Dipole moment mu (Debye): 3.2623
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1006.7952
Zero-point vibrational energy (Hartree): 0.11995
Internal energy at 0 K (Hartree): -362.682758
Internal energy at 298.15 K (Hartree): -362.675389
Enthalpy at 298.15 K (Hartree): -362.674445
Free energy at 298.15 K (Hartree): -362.714749
Heat capacity at 298.15 K (cal/mol K): 27.174
Atomization energy at 0 K (kcal/mol): -1538.510878475
Atomization energy at 298.15 K (kcal/mol): -1547.218820868
Atomization enthalpy at 298.15 K (kcal/mol): -1555.516372375
Atomization free energy at 298.15 K (kcal/mol): -1438.2060748611