Molecule SMILES: O=CC1OCC11COC1
Rotational constants A, B, C (GHz): 2.88064, 1.31116, 1.08083
Dipole moment mu (Debye): 2.2497
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1125.5409
Zero-point vibrational energy (Hartree): 0.134291
Internal energy at 0 K (Hartree): -458.912441
Internal energy at 298.15 K (Hartree): -458.904005
Enthalpy at 298.15 K (Hartree): -458.903061
Free energy at 298.15 K (Hartree): -458.947046
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1654.0434429921
Atomization energy at 298.15 K (kcal/mol): -1663.85893877
Atomization enthalpy at 298.15 K (kcal/mol): -1673.341854778
Atomization free energy at 298.15 K (kcal/mol): -1539.362408188