Molecule SMILES: O=CC1C2CC2C1C#N
Rotational constants A, B, C (GHz): 2.05951, 1.64823, 1.09893
Dipole moment mu (Debye): 4.7868
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1101.0756
Zero-point vibrational energy (Hartree): 0.124111
Internal energy at 0 K (Hartree): -400.734578
Internal energy at 298.15 K (Hartree): -400.726496
Enthalpy at 298.15 K (Hartree): -400.725551
Free energy at 298.15 K (Hartree): -400.768078
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1667.1803439071
Atomization energy at 298.15 K (kcal/mol): -1676.330052636
Atomization enthalpy at 298.15 K (kcal/mol): -1685.21934513
Atomization free energy at 298.15 K (kcal/mol): -1558.695332969