Molecule SMILES: O=CC1OCCC=C1
Rotational constants A, B, C (GHz): 4.50514, 1.51657, 1.2148
Dipole moment mu (Debye): 2.9411
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 972.0572
Zero-point vibrational energy (Hartree): 0.130336
Internal energy at 0 K (Hartree): -383.750539
Internal energy at 298.15 K (Hartree): -383.743109
Enthalpy at 298.15 K (Hartree): -383.742165
Free energy at 298.15 K (Hartree): -383.78315
Heat capacity at 298.15 K (cal/mol K): 26.898
Atomization energy at 0 K (kcal/mol): -1592.972384585
Atomization energy at 298.15 K (kcal/mol): -1602.530601673
Atomization enthalpy at 298.15 K (kcal/mol): -1611.421149185
Atomization free energy at 298.15 K (kcal/mol): -1486.423238912