Molecule SMILES: CC1C=C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 3.75269, 1.63412, 1.5174
Dipole moment mu (Debye): 1.1807
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 944.9643
Zero-point vibrational energy (Hartree): 0.160042
Internal energy at 0 K (Hartree): -348.631827
Internal energy at 298.15 K (Hartree): -348.625016
Enthalpy at 298.15 K (Hartree): -348.624072
Free energy at 298.15 K (Hartree): -348.662561
Heat capacity at 298.15 K (cal/mol K): 29.011
Atomization energy at 0 K (kcal/mol): -1887.640570841
Atomization energy at 298.15 K (kcal/mol): -1900.2547567591
Atomization enthalpy at 298.15 K (kcal/mol): -1910.923664777
Atomization free energy at 298.15 K (kcal/mol): -1757.927557942