Molecule SMILES: COCCC1(COC1)O
Rotational constants A, B, C (GHz): 3.65256, 0.75634, 0.71637
Dipole moment mu (Debye): 1.5864
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1661.1869
Zero-point vibrational energy (Hartree): 0.179969
Internal energy at 0 K (Hartree): -461.323008
Internal energy at 298.15 K (Hartree): -461.312799
Enthalpy at 298.15 K (Hartree): -461.311854
Free energy at 298.15 K (Hartree): -461.359168
Heat capacity at 298.15 K (cal/mol K): 36.118
Atomization energy at 0 K (kcal/mol): -1910.9926907671
Atomization energy at 298.15 K (kcal/mol): -1923.249824064
Atomization enthalpy at 298.15 K (kcal/mol): -1935.104096583
Atomization free energy at 298.15 K (kcal/mol): -1770.545508914