Molecule SMILES: CC1(O)CC1C1(C)CO1
Rotational constants A, B, C (GHz): 2.73057, 1.11717, 1.06365
Dipole moment mu (Debye): 2.9229
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1269.6157
Zero-point vibrational energy (Hartree): 0.179205
Internal energy at 0 K (Hartree): -424.191377
Internal energy at 298.15 K (Hartree): -424.181498
Enthalpy at 298.15 K (Hartree): -424.180553
Free energy at 298.15 K (Hartree): -424.225998
Heat capacity at 298.15 K (cal/mol K): 37.576
Atomization energy at 0 K (kcal/mol): -1965.0689063511
Atomization energy at 298.15 K (kcal/mol): -1977.5337451271
Atomization enthalpy at 298.15 K (kcal/mol): -1989.388017646
Atomization free energy at 298.15 K (kcal/mol): -1823.9120118191