Molecule SMILES: CC12CC3C(C=CC1)C23
Rotational constants A, B, C (GHz): 2.59463, 1.94784, 1.42168
Dipole moment mu (Debye): 0.3644
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 998.3149
Zero-point vibrational energy (Hartree): 0.184845
Internal energy at 0 K (Hartree): -349.948512
Internal energy at 298.15 K (Hartree): -349.941149
Enthalpy at 298.15 K (Hartree): -349.940205
Free energy at 298.15 K (Hartree): -349.979541
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -2086.020638592
Atomization energy at 298.15 K (kcal/mol): -2100.0655450301
Atomization enthalpy at 298.15 K (kcal/mol): -2111.920445058
Atomization free energy at 298.15 K (kcal/mol): -1943.121779076