Molecule SMILES: O=C1OCC11COCO1
Rotational constants A, B, C (GHz): 3.28395, 1.33061, 1.2188
Dipole moment mu (Debye): 3.1402
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1031.3192
Zero-point vibrational energy (Hartree): 0.113377
Internal energy at 0 K (Hartree): -494.91209
Internal energy at 298.15 K (Hartree): -494.90467
Enthalpy at 298.15 K (Hartree): -494.903725
Free energy at 298.15 K (Hartree): -494.944759
Heat capacity at 298.15 K (cal/mol K): 26.768
Atomization energy at 0 K (kcal/mol): -1517.4899544841
Atomization energy at 298.15 K (kcal/mol): -1526.165266409
Atomization enthalpy at 298.15 K (kcal/mol): -1534.461562898
Atomization free energy at 298.15 K (kcal/mol): -1414.7090003561