Molecule SMILES: O=COC1C2CCOC12
Rotational constants A, B, C (GHz): 3.01631, 1.33258, 1.22117
Dipole moment mu (Debye): 4.0897
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1068.3751
Zero-point vibrational energy (Hartree): 0.136335
Internal energy at 0 K (Hartree): -458.962501
Internal energy at 298.15 K (Hartree): -458.954545
Enthalpy at 298.15 K (Hartree): -458.953601
Free energy at 298.15 K (Hartree): -458.995773
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1685.4565435321
Atomization energy at 298.15 K (kcal/mol): -1695.5732436301
Atomization enthalpy at 298.15 K (kcal/mol): -1705.056159638
Atomization free energy at 298.15 K (kcal/mol): -1569.9390392311