Molecule SMILES: CC12OCC1(O)CC2O
Rotational constants A, B, C (GHz): 2.21004, 1.57186, 1.40478
Dipole moment mu (Debye): 2.9035
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1048.0466
Zero-point vibrational energy (Hartree): 0.156588
Internal energy at 0 K (Hartree): -460.126325
Internal energy at 298.15 K (Hartree): -460.116971
Enthalpy at 298.15 K (Hartree): -460.116027
Free energy at 298.15 K (Hartree): -460.160277
Heat capacity at 298.15 K (cal/mol K): 35.065
Atomization energy at 0 K (kcal/mol): -1787.9149580341
Atomization energy at 298.15 K (kcal/mol): -1798.9315060381
Atomization enthalpy at 298.15 K (kcal/mol): -1809.600414056
Atomization free energy at 298.15 K (kcal/mol): -1659.453198081