Molecule SMILES: CC(=O)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.70934, 1.99091, 1.40223
Dipole moment mu (Debye): 3.3082
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 946.3262
Zero-point vibrational energy (Hartree): 0.151348
Internal energy at 0 K (Hartree): -384.953899
Internal energy at 298.15 K (Hartree): -384.945254
Enthalpy at 298.15 K (Hartree): -384.94431
Free energy at 298.15 K (Hartree): -384.986658
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1720.239994911
Atomization energy at 298.15 K (kcal/mol): -1730.812894052
Atomization enthalpy at 298.15 K (kcal/mol): -1740.889433574
Atomization free energy at 298.15 K (kcal/mol): -1600.412758798