Molecule SMILES: O=COC1CC11COC1
Rotational constants A, B, C (GHz): 3.06896, 1.04977, 0.88988
Dipole moment mu (Debye): 3.6845
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1298.4139
Zero-point vibrational energy (Hartree): 0.134226
Internal energy at 0 K (Hartree): -458.933558
Internal energy at 298.15 K (Hartree): -458.924916
Enthalpy at 298.15 K (Hartree): -458.923972
Free energy at 298.15 K (Hartree): -458.968277
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1667.2945505451
Atomization energy at 298.15 K (kcal/mol): -1676.9807794691
Atomization enthalpy at 298.15 K (kcal/mol): -1686.463695477
Atomization free energy at 298.15 K (kcal/mol): -1552.685051767