Molecule SMILES: O=CC1COC11COC1
Rotational constants A, B, C (GHz): 2.49596, 1.37213, 1.04886
Dipole moment mu (Debye): 2.1078
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1148.9837
Zero-point vibrational energy (Hartree): 0.134401
Internal energy at 0 K (Hartree): -458.920291
Internal energy at 298.15 K (Hartree): -458.911883
Enthalpy at 298.15 K (Hartree): -458.910939
Free energy at 298.15 K (Hartree): -458.954709
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1658.9693886421
Atomization energy at 298.15 K (kcal/mol): -1668.802454672
Atomization enthalpy at 298.15 K (kcal/mol): -1678.28537068
Atomization free energy at 298.15 K (kcal/mol): -1544.171009655