Molecule SMILES: CC12C3C=CC1C=CC23
Rotational constants A, B, C (GHz): 2.40145, 2.05153, 1.74848
Dipole moment mu (Debye): 0.2206
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 915.6369
Zero-point vibrational energy (Hartree): 0.161373
Internal energy at 0 K (Hartree): -348.758036
Internal energy at 298.15 K (Hartree): -348.751015
Enthalpy at 298.15 K (Hartree): -348.750071
Free energy at 298.15 K (Hartree): -348.788816
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1966.837854222
Atomization energy at 298.15 K (kcal/mol): -1979.3202632501
Atomization enthalpy at 298.15 K (kcal/mol): -1989.989171268
Atomization free energy at 298.15 K (kcal/mol): -1837.1537067371