Molecule SMILES: CC1CC(O)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.49125, 1.46387, 0.97597
Dipole moment mu (Debye): 3.055
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1426
Electronic spatial extent r2 (Bohr^2): 1179.325
Zero-point vibrational energy (Hartree): 0.134407
Internal energy at 0 K (Hartree): -458.999361
Internal energy at 298.15 K (Hartree): -458.990545
Enthalpy at 298.15 K (Hartree): -458.989601
Free energy at 298.15 K (Hartree): -459.032992
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1708.5865252721
Atomization energy at 298.15 K (kcal/mol): -1718.16356763
Atomization enthalpy at 298.15 K (kcal/mol): -1727.646483638
Atomization free energy at 298.15 K (kcal/mol): -1593.294296702