Molecule SMILES: O=COC1C2COCC12
Rotational constants A, B, C (GHz): 3.1065, 1.24253, 1.15764
Dipole moment mu (Debye): 4.9859
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1110.6065
Zero-point vibrational energy (Hartree): 0.136334
Internal energy at 0 K (Hartree): -458.963729
Internal energy at 298.15 K (Hartree): -458.955825
Enthalpy at 298.15 K (Hartree): -458.954881
Free energy at 298.15 K (Hartree): -458.996927
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1686.2271245841
Atomization energy at 298.15 K (kcal/mol): -1696.37645515
Atomization enthalpy at 298.15 K (kcal/mol): -1705.859371158
Atomization free energy at 298.15 K (kcal/mol): -1570.6631846171