Molecule SMILES: C1C2C3C=CCC=C1C23
Rotational constants A, B, C (GHz): 2.94758, 1.87431, 1.40784
Dipole moment mu (Debye): 0.4019
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 963.0779
Zero-point vibrational energy (Hartree): 0.161982
Internal energy at 0 K (Hartree): -348.70012
Internal energy at 298.15 K (Hartree): -348.693325
Enthalpy at 298.15 K (Hartree): -348.692381
Free energy at 298.15 K (Hartree): -348.730764
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1930.4950429781
Atomization energy at 298.15 K (kcal/mol): -1943.1192690401
Atomization enthalpy at 298.15 K (kcal/mol): -1953.788177058
Atomization free energy at 298.15 K (kcal/mol): -1800.7255542691