Molecule SMILES: O=CC1CC1CCC#N
Rotational constants A, B, C (GHz): 3.67498, 0.67394, 0.59941
Dipole moment mu (Debye): 4.3638
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1772.1629
Zero-point vibrational energy (Hartree): 0.146483
Internal energy at 0 K (Hartree): -401.963617
Internal energy at 298.15 K (Hartree): -401.954271
Enthalpy at 298.15 K (Hartree): -401.953327
Free energy at 298.15 K (Hartree): -401.999064
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1810.5617578441
Atomization energy at 298.15 K (kcal/mol): -1820.6954006851
Atomization enthalpy at 298.15 K (kcal/mol): -1830.771312698
Atomization free energy at 298.15 K (kcal/mol): -1689.9275451571