Molecule SMILES: COCCC1CC2OC12
Rotational constants A, B, C (GHz): 5.09884, 0.67987, 0.65537
Dipole moment mu (Debye): 2.6306
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1762.6242
Zero-point vibrational energy (Hartree): 0.181166
Internal energy at 0 K (Hartree): -424.171954
Internal energy at 298.15 K (Hartree): -424.162576
Enthalpy at 298.15 K (Hartree): -424.161631
Free energy at 298.15 K (Hartree): -424.207215
Heat capacity at 298.15 K (cal/mol K): 33.85
Atomization energy at 0 K (kcal/mol): -1952.8807990441
Atomization energy at 298.15 K (kcal/mol): -1965.660019829
Atomization enthalpy at 298.15 K (kcal/mol): -1977.514292348
Atomization free energy at 298.15 K (kcal/mol): -1812.1255102721