Molecule SMILES: O=CC1COC1C1CO1
Rotational constants A, B, C (GHz): 2.5602, 1.38213, 1.05149
Dipole moment mu (Debye): 2.2919
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1143.9101
Zero-point vibrational energy (Hartree): 0.134655
Internal energy at 0 K (Hartree): -458.917805
Internal energy at 298.15 K (Hartree): -458.909354
Enthalpy at 298.15 K (Hartree): -458.90841
Free energy at 298.15 K (Hartree): -458.952207
Heat capacity at 298.15 K (cal/mol K): 29.856
Atomization energy at 0 K (kcal/mol): -1657.4094012681
Atomization energy at 298.15 K (kcal/mol): -1667.215484411
Atomization enthalpy at 298.15 K (kcal/mol): -1676.698400419
Atomization free energy at 298.15 K (kcal/mol): -1542.600982137