Molecule SMILES: CC1C2OC(=O)C1C2C
Rotational constants A, B, C (GHz): 2.38336, 1.624, 1.26458
Dipole moment mu (Debye): 4.4985
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1081.4099
Zero-point vibrational energy (Hartree): 0.159866
Internal energy at 0 K (Hartree): -423.050528
Internal energy at 298.15 K (Hartree): -423.04241
Enthalpy at 298.15 K (Hartree): -423.041466
Free energy at 298.15 K (Hartree): -423.082882
Heat capacity at 298.15 K (cal/mol K): 31.518
Atomization energy at 0 K (kcal/mol): -1877.027511124
Atomization energy at 298.15 K (kcal/mol): -1888.820287761
Atomization enthalpy at 298.15 K (kcal/mol): -1899.489195779
Atomization free energy at 298.15 K (kcal/mol): -1747.819015461