Molecule SMILES: OC12CC3C1CC23C#N
Rotational constants A, B, C (GHz): 2.5701, 1.56362, 1.46583
Dipole moment mu (Debye): 3.3834
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 972.4301
Zero-point vibrational energy (Hartree): 0.124696
Internal energy at 0 K (Hartree): -400.692264
Internal energy at 298.15 K (Hartree): -400.684854
Enthalpy at 298.15 K (Hartree): -400.68391
Free energy at 298.15 K (Hartree): -400.723953
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1640.6279280811
Atomization energy at 298.15 K (kcal/mol): -1650.199322858
Atomization enthalpy at 298.15 K (kcal/mol): -1659.089242861
Atomization free energy at 298.15 K (kcal/mol): -1531.006498344