Molecule SMILES: CC1(C)CC1CO
Rotational constants A, B, C (GHz): 4.83479, 1.56896, 1.4317
Dipole moment mu (Debye): 1.3945
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 934.2472
Zero-point vibrational energy (Hartree): 0.169894
Internal energy at 0 K (Hartree): -310.906568
Internal energy at 298.15 K (Hartree): -310.897972
Enthalpy at 298.15 K (Hartree): -310.897028
Free energy at 298.15 K (Hartree): -310.939073
Heat capacity at 298.15 K (cal/mol K): 31.481
Atomization energy at 0 K (kcal/mol): -1730.720650229
Atomization energy at 298.15 K (kcal/mol): -1742.212850055
Atomization enthalpy at 298.15 K (kcal/mol): -1752.883013091
Atomization free energy at 298.15 K (kcal/mol): -1606.7462071351