Molecule SMILES: CC(C)C1CO1
Rotational constants A, B, C (GHz): 5.81881, 2.78085, 2.29593
Dipole moment mu (Debye): 1.7161
Isotropic polarizability alpha (Bohr^3): 56.23
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 620.6879
Zero-point vibrational energy (Hartree): 0.142058
Internal energy at 0 K (Hartree): -271.61643
Internal energy at 298.15 K (Hartree): -271.609509
Enthalpy at 298.15 K (Hartree): -271.608565
Free energy at 298.15 K (Hartree): -271.646826
Heat capacity at 298.15 K (cal/mol K): 24.967
Atomization energy at 0 K (kcal/mol): -1452.847114849
Atomization energy at 298.15 K (kcal/mol): -1462.724106509
Atomization enthalpy at 298.15 K (kcal/mol): -1471.615909039
Atomization free energy at 298.15 K (kcal/mol): -1350.047335451