Molecule SMILES: CC12CC3CC(CC1)C23
Rotational constants A, B, C (GHz): 2.47624, 1.89036, 1.40133
Dipole moment mu (Debye): 0.156
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 1044.2055
Zero-point vibrational energy (Hartree): 0.208667
Internal energy at 0 K (Hartree): -351.152677
Internal energy at 298.15 K (Hartree): -351.144998
Enthalpy at 298.15 K (Hartree): -351.144053
Free energy at 298.15 K (Hartree): -351.18437
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -2213.793393663
Atomization energy at 298.15 K (kcal/mol): -2229.4171127451
Atomization enthalpy at 298.15 K (kcal/mol): -2242.457377274
Atomization free energy at 298.15 K (kcal/mol): -2057.9402383511