Molecule SMILES: O=CCC1C2C=CC1C2
Rotational constants A, B, C (GHz): 3.88256, 1.0054, 0.98042
Dipole moment mu (Debye): 2.9422
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1266.3647
Zero-point vibrational energy (Hartree): 0.159725
Internal energy at 0 K (Hartree): -385.862487
Internal energy at 298.15 K (Hartree): -385.854656
Enthalpy at 298.15 K (Hartree): -385.853712
Free energy at 298.15 K (Hartree): -385.895807
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1895.705944018
Atomization energy at 298.15 K (kcal/mol): -1907.679443247
Atomization enthalpy at 298.15 K (kcal/mol): -1918.348351265
Atomization free energy at 298.15 K (kcal/mol): -1767.3596457211