Molecule SMILES: CC1CC2(O1)C(O)C2O
Rotational constants A, B, C (GHz): 3.19412, 1.08423, 1.00665
Dipole moment mu (Debye): 1.6241
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1268.1553
Zero-point vibrational energy (Hartree): 0.156796
Internal energy at 0 K (Hartree): -460.115071
Internal energy at 298.15 K (Hartree): -460.10573
Enthalpy at 298.15 K (Hartree): -460.104786
Free energy at 298.15 K (Hartree): -460.149357
Heat capacity at 298.15 K (cal/mol K): 34.89
Atomization energy at 0 K (kcal/mol): -1780.8529717481
Atomization energy at 298.15 K (kcal/mol): -1791.877677369
Atomization enthalpy at 298.15 K (kcal/mol): -1802.546585387
Atomization free energy at 298.15 K (kcal/mol): -1652.600799801