Molecule SMILES: CC12CCC11CC2C=C1
Rotational constants A, B, C (GHz): 2.56884, 2.02951, 1.5972
Dipole moment mu (Debye): 0.2599
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 951.7108
Zero-point vibrational energy (Hartree): 0.183334
Internal energy at 0 K (Hartree): -349.845681
Internal energy at 298.15 K (Hartree): -349.838382
Enthalpy at 298.15 K (Hartree): -349.837437
Free energy at 298.15 K (Hartree): -349.876479
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -2021.4932606131
Atomization energy at 298.15 K (kcal/mol): -2035.5783276271
Atomization enthalpy at 298.15 K (kcal/mol): -2047.432600146
Atomization free energy at 298.15 K (kcal/mol): -1878.4494465181