Molecule SMILES: CC(C)C1CC(C)(O)C1
Rotational constants A, B, C (GHz): 3.15993, 0.87187, 0.82378
Dipole moment mu (Debye): 1.3109
Isotropic polarizability alpha (Bohr^3): 89.46
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1580.9118
Zero-point vibrational energy (Hartree): 0.226674
Internal energy at 0 K (Hartree): -389.497908
Internal energy at 298.15 K (Hartree): -389.487227
Enthalpy at 298.15 K (Hartree): -389.486283
Free energy at 298.15 K (Hartree): -389.533063
Heat capacity at 298.15 K (cal/mol K): 41.057
Atomization energy at 0 K (kcal/mol): -2293.4104805651
Atomization energy at 298.15 K (kcal/mol): -2308.9268956081
Atomization enthalpy at 298.15 K (kcal/mol): -2323.153779656
Atomization free energy at 298.15 K (kcal/mol): -2126.1027759671