Molecule SMILES: CC1CC2C=CCC2=C1
Rotational constants A, B, C (GHz): 3.79875, 1.2138, 1.01321
Dipole moment mu (Debye): 0.1819
Isotropic polarizability alpha (Bohr^3): 90.34
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1241.0548
Zero-point vibrational energy (Hartree): 0.184614
Internal energy at 0 K (Hartree): -349.9804
Internal energy at 298.15 K (Hartree): -349.972546
Enthalpy at 298.15 K (Hartree): -349.971602
Free energy at 298.15 K (Hartree): -350.012513
Heat capacity at 298.15 K (cal/mol K): 31.77
Atomization energy at 0 K (kcal/mol): -2106.030645584
Atomization energy at 298.15 K (kcal/mol): -2119.7674451031
Atomization enthalpy at 298.15 K (kcal/mol): -2131.622345131
Atomization free energy at 298.15 K (kcal/mol): -1963.8120058241