Molecule SMILES: CC1OCC11OC1C=O
Rotational constants A, B, C (GHz): 2.94212, 1.09875, 0.99791
Dipole moment mu (Debye): 1.2215
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1236.7373
Zero-point vibrational energy (Hartree): 0.13283
Internal energy at 0 K (Hartree): -458.92791
Internal energy at 298.15 K (Hartree): -458.919058
Enthalpy at 298.15 K (Hartree): -458.918114
Free energy at 298.15 K (Hartree): -458.962117
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1663.7503797131
Atomization energy at 298.15 K (kcal/mol): -1673.3048317471
Atomization enthalpy at 298.15 K (kcal/mol): -1682.7877477551
Atomization free energy at 298.15 K (kcal/mol): -1548.819596327