Molecule SMILES: CC1C2C3C=CC2(C)C13
Rotational constants A, B, C (GHz): 2.84774, 1.6868, 1.22804
Dipole moment mu (Debye): 0.2248
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1086.5346
Zero-point vibrational energy (Hartree): 0.182849
Internal energy at 0 K (Hartree): -349.905516
Internal energy at 298.15 K (Hartree): -349.897562
Enthalpy at 298.15 K (Hartree): -349.896618
Free energy at 298.15 K (Hartree): -349.937276
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -2059.040261628
Atomization energy at 298.15 K (kcal/mol): -2072.7143102471
Atomization enthalpy at 298.15 K (kcal/mol): -2084.569210275
Atomization free energy at 298.15 K (kcal/mol): -1916.6001111911