Molecule SMILES: CC1CC(C)(C#N)C1O
Rotational constants A, B, C (GHz): 1.9999, 1.4852, 1.35554
Dipole moment mu (Debye): 3.5119
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1125.9646
Zero-point vibrational energy (Hartree): 0.169743
Internal energy at 0 K (Hartree): -403.162714
Internal energy at 298.15 K (Hartree): -403.153029
Enthalpy at 298.15 K (Hartree): -403.152085
Free energy at 298.15 K (Hartree): -403.196659
Heat capacity at 298.15 K (cal/mol K): 36.243
Atomization energy at 0 K (kcal/mol): -1935.1542973031
Atomization energy at 298.15 K (kcal/mol): -1946.8523200811
Atomization enthalpy at 298.15 K (kcal/mol): -1958.114224104
Atomization free energy at 298.15 K (kcal/mol): -1800.2066043261