Molecule SMILES: CC(O)C1(C)CC(C)O1
Rotational constants A, B, C (GHz): 2.39437, 1.36419, 1.0786
Dipole moment mu (Debye): 1.5431
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1258.1665
Zero-point vibrational energy (Hartree): 0.203528
Internal energy at 0 K (Hartree): -425.42949
Internal energy at 298.15 K (Hartree): -425.419319
Enthalpy at 298.15 K (Hartree): -425.418375
Free energy at 298.15 K (Hartree): -425.464037
Heat capacity at 298.15 K (cal/mol K): 39.021
Atomization energy at 0 K (kcal/mol): -2114.1443369541
Atomization energy at 298.15 K (kcal/mol): -2128.20304859
Atomization enthalpy at 298.15 K (kcal/mol): -2141.243940628
Atomization free energy at 298.15 K (kcal/mol): -1959.570044984