Molecule SMILES: OCC1C2CC(O2)C1O
Rotational constants A, B, C (GHz): 3.03774, 1.42404, 1.1977
Dipole moment mu (Debye): 2.7549
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1072.1072
Zero-point vibrational energy (Hartree): 0.161358
Internal energy at 0 K (Hartree): -460.132053
Internal energy at 298.15 K (Hartree): -460.124431
Enthalpy at 298.15 K (Hartree): -460.123487
Free energy at 298.15 K (Hartree): -460.163994
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1791.5093295861
Atomization energy at 298.15 K (kcal/mol): -1803.6127231781
Atomization enthalpy at 298.15 K (kcal/mol): -1814.2816311961
Atomization free energy at 298.15 K (kcal/mol): -1661.7856490341