Molecule SMILES: C1C2CC3C=CC2CC13
Rotational constants A, B, C (GHz): 2.65671, 2.15793, 1.88891
Dipole moment mu (Debye): 0.2203
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 875.7038
Zero-point vibrational energy (Hartree): 0.18908
Internal energy at 0 K (Hartree): -349.962185
Internal energy at 298.15 K (Hartree): -349.956309
Enthalpy at 298.15 K (Hartree): -349.955364
Free energy at 298.15 K (Hartree): -349.991837
Heat capacity at 298.15 K (cal/mol K): 27.401
Atomization energy at 0 K (kcal/mol): -2094.600569149
Atomization energy at 298.15 K (kcal/mol): -2109.5785814701
Atomization enthalpy at 298.15 K (kcal/mol): -2121.432853989
Atomization free energy at 298.15 K (kcal/mol): -1950.83762974