Molecule SMILES: O=CC12CC1CC2C#N
Rotational constants A, B, C (GHz): 2.22146, 1.5251, 1.14723
Dipole moment mu (Debye): 5.1109
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1093.8719
Zero-point vibrational energy (Hartree): 0.124203
Internal energy at 0 K (Hartree): -400.748419
Internal energy at 298.15 K (Hartree): -400.740397
Enthalpy at 298.15 K (Hartree): -400.739453
Free energy at 298.15 K (Hartree): -400.781367
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1675.8656959761
Atomization energy at 298.15 K (kcal/mol): -1685.0530552451
Atomization enthalpy at 298.15 K (kcal/mol): -1693.942975248
Atomization free energy at 298.15 K (kcal/mol): -1567.03430007