Molecule SMILES: O=C1C=C2COC3C1C23
Rotational constants A, B, C (GHz): 3.58923, 1.64168, 1.41345
Dipole moment mu (Debye): 3.8193
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 905.5832
Zero-point vibrational energy (Hartree): 0.114547
Internal energy at 0 K (Hartree): -420.588588
Internal energy at 298.15 K (Hartree): -420.582362
Enthalpy at 298.15 K (Hartree): -420.581418
Free energy at 298.15 K (Hartree): -420.6191
Heat capacity at 298.15 K (cal/mol K): 25.397
Atomization energy at 0 K (kcal/mol): -1587.8412434921
Atomization energy at 298.15 K (kcal/mol): -1597.267056181
Atomization enthalpy at 298.15 K (kcal/mol): -1605.563980179
Atomization free energy at 298.15 K (kcal/mol): -1484.2187997951