Molecule SMILES: CC1C(O)C1(O)C1CC1
Rotational constants A, B, C (GHz): 2.89329, 1.14439, 1.02761
Dipole moment mu (Debye): 2.2147
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1281.4399
Zero-point vibrational energy (Hartree): 0.180445
Internal energy at 0 K (Hartree): -424.19276
Internal energy at 298.15 K (Hartree): -424.182852
Enthalpy at 298.15 K (Hartree): -424.181908
Free energy at 298.15 K (Hartree): -424.227491
Heat capacity at 298.15 K (cal/mol K): 37.239
Atomization energy at 0 K (kcal/mol): -1965.9367512981
Atomization energy at 298.15 K (kcal/mol): -1978.383392313
Atomization enthalpy at 298.15 K (kcal/mol): -1990.238292341
Atomization free energy at 298.15 K (kcal/mol): -1824.848882756