Molecule SMILES: CC1C2CC(C)=CC12C
Rotational constants A, B, C (GHz): 2.32967, 1.39754, 1.16578
Dipole moment mu (Debye): 0.2461
Isotropic polarizability alpha (Bohr^3): 92.32
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1238.1882
Zero-point vibrational energy (Hartree): 0.205159
Internal energy at 0 K (Hartree): -351.17291
Internal energy at 298.15 K (Hartree): -351.163393
Enthalpy at 298.15 K (Hartree): -351.162449
Free energy at 298.15 K (Hartree): -351.206401
Heat capacity at 298.15 K (cal/mol K): 36.986
Atomization energy at 0 K (kcal/mol): -2226.48978326
Atomization energy at 298.15 K (kcal/mol): -2240.9601408001
Atomization enthalpy at 298.15 K (kcal/mol): -2254.001032838
Atomization free energy at 298.15 K (kcal/mol): -2071.7648891301