Molecule SMILES: COCCC1(C)OC1C
Rotational constants A, B, C (GHz): 2.88778, 0.7959, 0.70239
Dipole moment mu (Debye): 1.006
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1732.8357
Zero-point vibrational energy (Hartree): 0.202168
Internal energy at 0 K (Hartree): -425.407118
Internal energy at 298.15 K (Hartree): -425.39596
Enthalpy at 298.15 K (Hartree): -425.395016
Free energy at 298.15 K (Hartree): -425.444381
Heat capacity at 298.15 K (cal/mol K): 39.309
Atomization energy at 0 K (kcal/mol): -2100.1057056061
Atomization energy at 298.15 K (kcal/mol): -2113.545065859
Atomization enthalpy at 298.15 K (kcal/mol): -2126.585957897
Atomization free energy at 298.15 K (kcal/mol): -1947.2357280801