Molecule SMILES: CC1C23CCC12C=CC3
Rotational constants A, B, C (GHz): 2.67081, 1.60577, 1.49728
Dipole moment mu (Debye): 0.1754
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1034.2054
Zero-point vibrational energy (Hartree): 0.184289
Internal energy at 0 K (Hartree): -349.928173
Internal energy at 298.15 K (Hartree): -349.920395
Enthalpy at 298.15 K (Hartree): -349.919451
Free energy at 298.15 K (Hartree): -349.959765
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -2073.2577330411
Atomization energy at 298.15 K (kcal/mol): -2087.0422232441
Atomization enthalpy at 298.15 K (kcal/mol): -2098.897123272
Atomization free energy at 298.15 K (kcal/mol): -1930.7121610921