Molecule SMILES: CC(C)C1CC1(C)O
Rotational constants A, B, C (GHz): 3.18291, 1.31794, 1.17761
Dipole moment mu (Debye): 1.3312
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1164.3905
Zero-point vibrational energy (Hartree): 0.197567
Internal energy at 0 K (Hartree): -350.201922
Internal energy at 298.15 K (Hartree): -350.192088
Enthalpy at 298.15 K (Hartree): -350.191144
Free energy at 298.15 K (Hartree): -350.235806
Heat capacity at 298.15 K (cal/mol K): 37.147
Atomization energy at 0 K (kcal/mol): -2011.8672725531
Atomization energy at 298.15 K (kcal/mol): -2025.2489019781
Atomization enthalpy at 298.15 K (kcal/mol): -2037.69742552
Atomization free energy at 298.15 K (kcal/mol): -1866.2600841931