Molecule SMILES: OC1CC2C=CCC2=C1
Rotational constants A, B, C (GHz): 3.85494, 1.21652, 1.01636
Dipole moment mu (Debye): 1.9166
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1184.6898
Zero-point vibrational energy (Hartree): 0.161312
Internal energy at 0 K (Hartree): -385.905627
Internal energy at 298.15 K (Hartree): -385.898101
Enthalpy at 298.15 K (Hartree): -385.897157
Free energy at 298.15 K (Hartree): -385.937501
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -1922.776682278
Atomization energy at 298.15 K (kcal/mol): -1934.941571752
Atomization enthalpy at 298.15 K (kcal/mol): -1945.61047977
Atomization free energy at 298.15 K (kcal/mol): -1793.5230059671