Molecule SMILES: OC1CC2=CCCC12
Rotational constants A, B, C (GHz): 3.59973, 1.93938, 1.59995
Dipole moment mu (Debye): 1.1086
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 862.269
Zero-point vibrational energy (Hartree): 0.155417
Internal energy at 0 K (Hartree): -347.784506
Internal energy at 298.15 K (Hartree): -347.77754
Enthalpy at 298.15 K (Hartree): -347.776596
Free energy at 298.15 K (Hartree): -347.815451
Heat capacity at 298.15 K (cal/mol K): 27.863
Atomization energy at 0 K (kcal/mol): -1750.6202156371
Atomization energy at 298.15 K (kcal/mol): -1762.2473298981
Atomization enthalpy at 298.15 K (kcal/mol): -1772.32386942
Atomization free energy at 298.15 K (kcal/mol): -1629.91070187