Molecule SMILES: CC1(O)C2CC1C(=O)C2
Rotational constants A, B, C (GHz): 2.76376, 1.55712, 1.3896
Dipole moment mu (Debye): 3.5575
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1017.9021
Zero-point vibrational energy (Hartree): 0.159256
Internal energy at 0 K (Hartree): -423.038137
Internal energy at 298.15 K (Hartree): -423.030074
Enthalpy at 298.15 K (Hartree): -423.02913
Free energy at 298.15 K (Hartree): -423.070135
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1869.2520471051
Atomization energy at 298.15 K (kcal/mol): -1881.079336737
Atomization enthalpy at 298.15 K (kcal/mol): -1891.748244755
Atomization free energy at 298.15 K (kcal/mol): -1739.820158238