Molecule SMILES: OC1CC2=COC=C2C1
Rotational constants A, B, C (GHz): 3.633, 1.33115, 1.1434
Dipole moment mu (Debye): 0.7908
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1072.841
Zero-point vibrational energy (Hartree): 0.138495
Internal energy at 0 K (Hartree): -421.856722
Internal energy at 298.15 K (Hartree): -421.849588
Enthalpy at 298.15 K (Hartree): -421.848644
Free energy at 298.15 K (Hartree): -421.888256
Heat capacity at 298.15 K (cal/mol K): 28.576
Atomization energy at 0 K (kcal/mol): -1755.755121784
Atomization energy at 298.15 K (kcal/mol): -1766.3882617891
Atomization enthalpy at 298.15 K (kcal/mol): -1775.871177797
Atomization free energy at 298.15 K (kcal/mol): -1639.403030513