Molecule SMILES: CC12CC3(C)CC1(C)C23
Rotational constants A, B, C (GHz): 2.64766, 1.54285, 1.16655
Dipole moment mu (Debye): 0.2685
Isotropic polarizability alpha (Bohr^3): 90.66
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1181.5265
Zero-point vibrational energy (Hartree): 0.204508
Internal energy at 0 K (Hartree): -351.127694
Internal energy at 298.15 K (Hartree): -351.118436
Enthalpy at 298.15 K (Hartree): -351.117492
Free energy at 298.15 K (Hartree): -351.160652
Heat capacity at 298.15 K (cal/mol K): 36.76
Atomization energy at 0 K (kcal/mol): -2198.1163363161
Atomization energy at 298.15 K (kcal/mol): -2212.7492186871
Atomization enthalpy at 298.15 K (kcal/mol): -2225.790110725
Atomization free energy at 298.15 K (kcal/mol): -2043.0569798891