Molecule SMILES: CC1(C)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.9684, 1.82153, 1.40278
Dipole moment mu (Debye): 3.6547
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 937.5135
Zero-point vibrational energy (Hartree): 0.139782
Internal energy at 0 K (Hartree): -363.867564
Internal energy at 298.15 K (Hartree): -363.858728
Enthalpy at 298.15 K (Hartree): -363.857783
Free energy at 298.15 K (Hartree): -363.900188
Heat capacity at 298.15 K (cal/mol K): 32.775
Atomization energy at 0 K (kcal/mol): -1654.1356868151
Atomization energy at 298.15 K (kcal/mol): -1663.700178993
Atomization enthalpy at 298.15 K (kcal/mol): -1673.183095001
Atomization free energy at 298.15 K (kcal/mol): -1540.8571346261