Molecule SMILES: O=CC1CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.89706, 0.98594, 0.89341
Dipole moment mu (Debye): 2.2201
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1270.3598
Zero-point vibrational energy (Hartree): 0.135885
Internal energy at 0 K (Hartree): -421.79493
Internal energy at 298.15 K (Hartree): -421.787194
Enthalpy at 298.15 K (Hartree): -421.78625
Free energy at 298.15 K (Hartree): -421.827875
Heat capacity at 298.15 K (cal/mol K): 28.899
Atomization energy at 0 K (kcal/mol): -1716.9800856561
Atomization energy at 298.15 K (kcal/mol): -1727.235465243
Atomization enthalpy at 298.15 K (kcal/mol): -1736.718381251
Atomization free energy at 298.15 K (kcal/mol): -1601.513409584