Molecule SMILES: CC1CC(C)(O1)C#N
Rotational constants A, B, C (GHz): 3.87329, 1.47213, 1.29329
Dipole moment mu (Debye): 4.3279
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1000.7953
Zero-point vibrational energy (Hartree): 0.140647
Internal energy at 0 K (Hartree): -363.870763
Internal energy at 298.15 K (Hartree): -363.862365
Enthalpy at 298.15 K (Hartree): -363.861421
Free energy at 298.15 K (Hartree): -363.903617
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1656.1430881061
Atomization energy at 298.15 K (kcal/mol): -1665.9824292261
Atomization enthalpy at 298.15 K (kcal/mol): -1675.465972743
Atomization free energy at 298.15 K (kcal/mol): -1543.0088629871