Molecule SMILES: C1C=C2C=CCC3C1C23
Rotational constants A, B, C (GHz): 2.9992, 1.91699, 1.53457
Dipole moment mu (Debye): 0.5385
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 924.7743
Zero-point vibrational energy (Hartree): 0.162685
Internal energy at 0 K (Hartree): -348.735392
Internal energy at 298.15 K (Hartree): -348.728836
Enthalpy at 298.15 K (Hartree): -348.727892
Free energy at 298.15 K (Hartree): -348.765822
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1952.628540426
Atomization energy at 298.15 K (kcal/mol): -1965.4027411391
Atomization enthalpy at 298.15 K (kcal/mol): -1976.071649157
Atomization free energy at 298.15 K (kcal/mol): -1822.7247647911