Molecule SMILES: CC1(CO)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.28478, 1.53737, 1.38601
Dipole moment mu (Debye): 2.8945
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1079.3111
Zero-point vibrational energy (Hartree): 0.182337
Internal energy at 0 K (Hartree): -424.167174
Internal energy at 298.15 K (Hartree): -424.158226
Enthalpy at 298.15 K (Hartree): -424.157282
Free energy at 298.15 K (Hartree): -424.200178
Heat capacity at 298.15 K (cal/mol K): 35.573
Atomization energy at 0 K (kcal/mol): -1949.8813060241
Atomization energy at 298.15 K (kcal/mol): -1962.9303556791
Atomization enthalpy at 298.15 K (kcal/mol): -1974.785255707
Atomization free energy at 298.15 K (kcal/mol): -1807.709729439