Molecule SMILES: CC1C2OC2C(O)C1O
Rotational constants A, B, C (GHz): 2.60068, 1.62631, 1.28272
Dipole moment mu (Debye): 2.8075
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1040.0326
Zero-point vibrational energy (Hartree): 0.159974
Internal energy at 0 K (Hartree): -460.155846
Internal energy at 298.15 K (Hartree): -460.147705
Enthalpy at 298.15 K (Hartree): -460.146761
Free energy at 298.15 K (Hartree): -460.188085
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1806.4396512231
Atomization energy at 298.15 K (kcal/mol): -1818.2173676441
Atomization enthalpy at 298.15 K (kcal/mol): -1828.886275662
Atomization free energy at 298.15 K (kcal/mol): -1676.9029683531