Molecule SMILES: C1CC23CC(C=C2)C13
Rotational constants A, B, C (GHz): 3.87119, 2.25911, 2.14278
Dipole moment mu (Debye): 0.1893
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 747.4554
Zero-point vibrational energy (Hartree): 0.155977
Internal energy at 0 K (Hartree): -310.561179
Internal energy at 298.15 K (Hartree): -310.555327
Enthalpy at 298.15 K (Hartree): -310.554382
Free energy at 298.15 K (Hartree): -310.590502
Heat capacity at 298.15 K (cal/mol K): 25.803
Atomization energy at 0 K (kcal/mol): -1747.156365957
Atomization energy at 298.15 K (kcal/mol): -1759.483152753
Atomization enthalpy at 298.15 K (kcal/mol): -1769.559064766
Atomization free energy at 298.15 K (kcal/mol): -1625.6850562641