Molecule SMILES: C1C=CC2C3C=CCC123
Rotational constants A, B, C (GHz): 3.9305, 1.50258, 1.25877
Dipole moment mu (Debye): 0.2581
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1025.1854
Zero-point vibrational energy (Hartree): 0.162172
Internal energy at 0 K (Hartree): -348.766175
Internal energy at 298.15 K (Hartree): -348.75945
Enthalpy at 298.15 K (Hartree): -348.758506
Free energy at 298.15 K (Hartree): -348.796821
Heat capacity at 298.15 K (cal/mol K): 28.559
Atomization energy at 0 K (kcal/mol): -1971.945149973
Atomization energy at 298.15 K (kcal/mol): -1984.6133016651
Atomization enthalpy at 298.15 K (kcal/mol): -1995.282209683
Atomization free energy at 298.15 K (kcal/mol): -1842.1769162821