Molecule SMILES: CC(O)C1(C)CC1CO
Rotational constants A, B, C (GHz): 2.46527, 1.02761, 0.89709
Dipole moment mu (Debye): 1.1573
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1438.7901
Zero-point vibrational energy (Hartree): 0.202831
Internal energy at 0 K (Hartree): -425.40823
Internal energy at 298.15 K (Hartree): -425.39713
Enthalpy at 298.15 K (Hartree): -425.396186
Free energy at 298.15 K (Hartree): -425.444432
Heat capacity at 298.15 K (cal/mol K): 40.758
Atomization energy at 0 K (kcal/mol): -2100.8034956141
Atomization energy at 298.15 K (kcal/mol): -2114.2792513891
Atomization enthalpy at 298.15 K (kcal/mol): -2127.320143427
Atomization free energy at 298.15 K (kcal/mol): -1947.2677310391