Molecule SMILES: OC1CC2CCC2C=C1
Rotational constants A, B, C (GHz): 3.16899, 1.28624, 1.03078
Dipole moment mu (Debye): 1.7168
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1205.8678
Zero-point vibrational energy (Hartree): 0.184994
Internal energy at 0 K (Hartree): -387.093093
Internal energy at 298.15 K (Hartree): -387.085126
Enthalpy at 298.15 K (Hartree): -387.084182
Free energy at 298.15 K (Hartree): -387.12537
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -2040.0706645581
Atomization energy at 298.15 K (kcal/mol): -2053.7359280511
Atomization enthalpy at 298.15 K (kcal/mol): -2065.590828079
Atomization free energy at 298.15 K (kcal/mol): -1897.698912602