Molecule SMILES: CC12CC1(C)C1(CC1)C2
Rotational constants A, B, C (GHz): 2.62932, 1.40705, 1.19886
Dipole moment mu (Debye): 0.3913
Isotropic polarizability alpha (Bohr^3): 90.8
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1191.2053
Zero-point vibrational energy (Hartree): 0.204712
Internal energy at 0 K (Hartree): -351.126242
Internal energy at 298.15 K (Hartree): -351.116945
Enthalpy at 298.15 K (Hartree): -351.116001
Free energy at 298.15 K (Hartree): -351.159488
Heat capacity at 298.15 K (cal/mol K): 36.786
Atomization energy at 0 K (kcal/mol): -2197.205193248
Atomization energy at 298.15 K (kcal/mol): -2211.8136027681
Atomization enthalpy at 298.15 K (kcal/mol): -2224.854494806
Atomization free energy at 298.15 K (kcal/mol): -2042.3265594131