Molecule SMILES: CC1=CC2CC3C2C13
Rotational constants A, B, C (GHz): 4.20386, 1.99657, 1.73459
Dipole moment mu (Debye): 0.3476
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 829.6407
Zero-point vibrational energy (Hartree): 0.155697
Internal energy at 0 K (Hartree): -310.647076
Internal energy at 298.15 K (Hartree): -310.640589
Enthalpy at 298.15 K (Hartree): -310.639645
Free energy at 298.15 K (Hartree): -310.677286
Heat capacity at 298.15 K (cal/mol K): 26.717
Atomization energy at 0 K (kcal/mol): -1801.0575065301
Atomization energy at 298.15 K (kcal/mol): -1812.985825111
Atomization enthalpy at 298.15 K (kcal/mol): -1823.062364633
Atomization free energy at 298.15 K (kcal/mol): -1680.14279732