Molecule SMILES: CC1OC2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.03864, 1.61691, 1.54709
Dipole moment mu (Debye): 1.8941
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1041.0672
Zero-point vibrational energy (Hartree): 0.157029
Internal energy at 0 K (Hartree): -423.022561
Internal energy at 298.15 K (Hartree): -423.013621
Enthalpy at 298.15 K (Hartree): -423.012677
Free energy at 298.15 K (Hartree): -423.056078
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1859.4779669211
Atomization energy at 298.15 K (kcal/mol): -1870.7549311601
Atomization enthalpy at 298.15 K (kcal/mol): -1881.423839178
Atomization free energy at 298.15 K (kcal/mol): -1730.999264225