Molecule SMILES: CC(CO)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.08755, 1.20652, 0.98694
Dipole moment mu (Debye): 2.7551
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1347.5347
Zero-point vibrational energy (Hartree): 0.203215
Internal energy at 0 K (Hartree): -425.40759
Internal energy at 298.15 K (Hartree): -425.396687
Enthalpy at 298.15 K (Hartree): -425.395743
Free energy at 298.15 K (Hartree): -425.44319
Heat capacity at 298.15 K (cal/mol K): 40.58
Atomization energy at 0 K (kcal/mol): -2100.4018898541
Atomization energy at 298.15 K (kcal/mol): -2114.001264902
Atomization enthalpy at 298.15 K (kcal/mol): -2127.04215694
Atomization free energy at 298.15 K (kcal/mol): -1946.488364861