Molecule SMILES: O=C1CC2CC1C2C#N
Rotational constants A, B, C (GHz): 3.95629, 1.18662, 1.10531
Dipole moment mu (Debye): 2.7725
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1094.41
Zero-point vibrational energy (Hartree): 0.126196
Internal energy at 0 K (Hartree): -400.769949
Internal energy at 298.15 K (Hartree): -400.762832
Enthalpy at 298.15 K (Hartree): -400.761888
Free energy at 298.15 K (Hartree): -400.801615
Heat capacity at 298.15 K (cal/mol K): 27.738
Atomization energy at 0 K (kcal/mol): -1689.3759647461
Atomization energy at 298.15 K (kcal/mol): -1699.13121966
Atomization enthalpy at 298.15 K (kcal/mol): -1708.021139663
Atomization free energy at 298.15 K (kcal/mol): -1579.7401023021