Molecule SMILES: COCC1COC1CO
Rotational constants A, B, C (GHz): 3.33918, 0.81082, 0.70156
Dipole moment mu (Debye): 2.6159
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1638.9889
Zero-point vibrational energy (Hartree): 0.1813
Internal energy at 0 K (Hartree): -461.320517
Internal energy at 298.15 K (Hartree): -461.310409
Enthalpy at 298.15 K (Hartree): -461.309465
Free energy at 298.15 K (Hartree): -461.35691
Heat capacity at 298.15 K (cal/mol K): 35.251
Atomization energy at 0 K (kcal/mol): -1909.4295658481
Atomization energy at 298.15 K (kcal/mol): -1921.750077554
Atomization enthalpy at 298.15 K (kcal/mol): -1933.604977582
Atomization free energy at 298.15 K (kcal/mol): -1769.128593592