Molecule SMILES: C1C(CO1)COC=O
Rotational constants A, B, C (GHz): 5.77964, 0.98691, 0.90938
Dipole moment mu (Debye): 3.1088
Isotropic polarizability alpha (Bohr^3): 62.2
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1226.1598
Zero-point vibrational energy (Hartree): 0.129698
Internal energy at 0 K (Hartree): -420.86817
Internal energy at 298.15 K (Hartree): -420.860046
Enthalpy at 298.15 K (Hartree): -420.859102
Free energy at 298.15 K (Hartree): -420.902607
Heat capacity at 298.15 K (cal/mol K): 27.218
Atomization energy at 0 K (kcal/mol): -1530.1110430011
Atomization energy at 298.15 K (kcal/mol): -1539.233141334
Atomization enthalpy at 298.15 K (kcal/mol): -1548.123688846
Atomization free energy at 298.15 K (kcal/mol): -1424.45170509