Molecule SMILES: O=C1COC2COC1C2
Rotational constants A, B, C (GHz): 2.69775, 1.79308, 1.47167
Dipole moment mu (Debye): 2.9184
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 929.1715
Zero-point vibrational energy (Hartree): 0.137935
Internal energy at 0 K (Hartree): -458.978141
Internal energy at 298.15 K (Hartree): -458.971098
Enthalpy at 298.15 K (Hartree): -458.970154
Free energy at 298.15 K (Hartree): -459.009655
Heat capacity at 298.15 K (cal/mol K): 27.621
Atomization energy at 0 K (kcal/mol): -1695.2707842921
Atomization energy at 298.15 K (kcal/mol): -1705.960400107
Atomization enthalpy at 298.15 K (kcal/mol): -1715.443316115
Atomization free energy at 298.15 K (kcal/mol): -1578.650119169