Molecule SMILES: CC1=C(COC1)COC
Rotational constants A, B, C (GHz): 2.80774, 1.00503, 0.77653
Dipole moment mu (Debye): 2.7042
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1517.8118
Zero-point vibrational energy (Hartree): 0.180789
Internal energy at 0 K (Hartree): -424.221799
Internal energy at 298.15 K (Hartree): -424.211688
Enthalpy at 298.15 K (Hartree): -424.210743
Free energy at 298.15 K (Hartree): -424.257768
Heat capacity at 298.15 K (cal/mol K): 35.175
Atomization energy at 0 K (kcal/mol): -1984.158985149
Atomization energy at 298.15 K (kcal/mol): -1996.4782418371
Atomization enthalpy at 298.15 K (kcal/mol): -2008.332514356
Atomization free energy at 298.15 K (kcal/mol): -1843.847972749