Molecule SMILES: CC1CC(CO)(O1)C=O
Rotational constants A, B, C (GHz): 2.39116, 1.2616, 1.00223
Dipole moment mu (Debye): 2.9172
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1252.7274
Zero-point vibrational energy (Hartree): 0.156138
Internal energy at 0 K (Hartree): -460.151599
Internal energy at 298.15 K (Hartree): -460.141751
Enthalpy at 298.15 K (Hartree): -460.140807
Free energy at 298.15 K (Hartree): -460.187056
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -1803.7746205001
Atomization energy at 298.15 K (kcal/mol): -1814.4811790581
Atomization enthalpy at 298.15 K (kcal/mol): -1825.1500870761
Atomization free energy at 298.15 K (kcal/mol): -1676.257261592