Molecule SMILES: CC1C2(O)CC1(O)CC2
Rotational constants A, B, C (GHz): 2.29339, 1.74301, 1.25726
Dipole moment mu (Debye): 2.4399
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1076.919
Zero-point vibrational energy (Hartree): 0.182188
Internal energy at 0 K (Hartree): -424.220529
Internal energy at 298.15 K (Hartree): -424.211614
Enthalpy at 298.15 K (Hartree): -424.21067
Free energy at 298.15 K (Hartree): -424.253138
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -1983.3620487191
Atomization energy at 298.15 K (kcal/mol): -1996.431806171
Atomization enthalpy at 298.15 K (kcal/mol): -2008.286706199
Atomization free energy at 298.15 K (kcal/mol): -1840.942606079