Molecule SMILES: CC(C=O)C12CC1CO2
Rotational constants A, B, C (GHz): 2.7315, 1.26974, 1.04575
Dipole moment mu (Debye): 1.6006
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1201.4284
Zero-point vibrational energy (Hartree): 0.157139
Internal energy at 0 K (Hartree): -422.990428
Internal energy at 298.15 K (Hartree): -422.98139
Enthalpy at 298.15 K (Hartree): -422.980446
Free energy at 298.15 K (Hartree): -423.025356
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1839.3142202241
Atomization energy at 298.15 K (kcal/mol): -1850.529688581
Atomization enthalpy at 298.15 K (kcal/mol): -1861.198596599
Atomization free energy at 298.15 K (kcal/mol): -1711.720932727