Molecule SMILES: CC12OCC1C2(O)CO
Rotational constants A, B, C (GHz): 2.66838, 1.35334, 1.1365
Dipole moment mu (Debye): 1.5916
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1144.542
Zero-point vibrational energy (Hartree): 0.157478
Internal energy at 0 K (Hartree): -460.113649
Internal energy at 298.15 K (Hartree): -460.104501
Enthalpy at 298.15 K (Hartree): -460.103557
Free energy at 298.15 K (Hartree): -460.147155
Heat capacity at 298.15 K (cal/mol K): 34.682
Atomization energy at 0 K (kcal/mol): -1779.9606539501
Atomization energy at 298.15 K (kcal/mol): -1791.1064688081
Atomization enthalpy at 298.15 K (kcal/mol): -1801.775376826
Atomization free energy at 298.15 K (kcal/mol): -1651.2190249831