Molecule SMILES: CCC12CC3C=CC1C23
Rotational constants A, B, C (GHz): 3.41805, 1.31529, 1.2276
Dipole moment mu (Debye): 0.5225
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1134.5583
Zero-point vibrational energy (Hartree): 0.18412
Internal energy at 0 K (Hartree): -349.934059
Internal energy at 298.15 K (Hartree): -349.926253
Enthalpy at 298.15 K (Hartree): -349.925309
Free energy at 298.15 K (Hartree): -349.966255
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -2076.951251015
Atomization energy at 298.15 K (kcal/mol): -2090.718170966
Atomization enthalpy at 298.15 K (kcal/mol): -2102.573070994
Atomization free energy at 298.15 K (kcal/mol): -1934.784694502