Molecule SMILES: CC(O)C1CC2(O)CC12
Rotational constants A, B, C (GHz): 3.6071, 0.99765, 0.87601
Dipole moment mu (Debye): 1.3554
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1374.0883
Zero-point vibrational energy (Hartree): 0.18073
Internal energy at 0 K (Hartree): -424.19115
Internal energy at 298.15 K (Hartree): -424.181576
Enthalpy at 298.15 K (Hartree): -424.180632
Free energy at 298.15 K (Hartree): -424.225246
Heat capacity at 298.15 K (cal/mol K): 36.679
Atomization energy at 0 K (kcal/mol): -1964.9264618081
Atomization energy at 298.15 K (kcal/mol): -1977.5826908291
Atomization enthalpy at 298.15 K (kcal/mol): -1989.437590857
Atomization free energy at 298.15 K (kcal/mol): -1823.4401250511