Molecule SMILES: CC12OC(=O)C1(C)C2O
Rotational constants A, B, C (GHz): 2.35564, 1.53687, 1.23579
Dipole moment mu (Debye): 4.4914
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1072.3104
Zero-point vibrational energy (Hartree): 0.133185
Internal energy at 0 K (Hartree): -458.967101
Internal energy at 298.15 K (Hartree): -458.957892
Enthalpy at 298.15 K (Hartree): -458.956948
Free energy at 298.15 K (Hartree): -459.000677
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1688.3430849321
Atomization energy at 298.15 K (kcal/mol): -1697.673516253
Atomization enthalpy at 298.15 K (kcal/mol): -1707.156432261
Atomization free energy at 298.15 K (kcal/mol): -1573.016343367