Molecule SMILES: CC1C2CC11CC=CC21
Rotational constants A, B, C (GHz): 2.85273, 1.59207, 1.42928
Dipole moment mu (Debye): 0.2893
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1037.6942
Zero-point vibrational energy (Hartree): 0.18462
Internal energy at 0 K (Hartree): -349.89155
Internal energy at 298.15 K (Hartree): -349.884189
Enthalpy at 298.15 K (Hartree): -349.883244
Free energy at 298.15 K (Hartree): -349.922806
Heat capacity at 298.15 K (cal/mol K): 31.013
Atomization energy at 0 K (kcal/mol): -2050.276470934
Atomization energy at 298.15 K (kcal/mol): -2064.3226323901
Atomization enthalpy at 298.15 K (kcal/mol): -2076.176904909
Atomization free energy at 298.15 K (kcal/mol): -1907.520055961