Molecule SMILES: COC1OCC=CC1O
Rotational constants A, B, C (GHz): 2.58553, 1.45354, 1.06289
Dipole moment mu (Debye): 2.8136
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1168.0724
Zero-point vibrational energy (Hartree): 0.158866
Internal energy at 0 K (Hartree): -460.152535
Internal energy at 298.15 K (Hartree): -460.143628
Enthalpy at 298.15 K (Hartree): -460.142684
Free energy at 298.15 K (Hartree): -460.186137
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1804.3619689241
Atomization energy at 298.15 K (kcal/mol): -1815.659013451
Atomization enthalpy at 298.15 K (kcal/mol): -1826.327921469
Atomization free energy at 298.15 K (kcal/mol): -1675.680580821