Molecule SMILES: CC12COC1C(O)C2O
Rotational constants A, B, C (GHz): 2.3817, 1.59494, 1.38948
Dipole moment mu (Debye): 2.5742
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1037.1939
Zero-point vibrational energy (Hartree): 0.15836
Internal energy at 0 K (Hartree): -460.11943
Internal energy at 298.15 K (Hartree): -460.1107
Enthalpy at 298.15 K (Hartree): -460.109756
Free energy at 298.15 K (Hartree): -460.152598
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -1783.5882834791
Atomization energy at 298.15 K (kcal/mol): -1794.996397099
Atomization enthalpy at 298.15 K (kcal/mol): -1805.665305117
Atomization free energy at 298.15 K (kcal/mol): -1654.6345564701