Molecule SMILES: CC12CC3CC1(CO)C23
Rotational constants A, B, C (GHz): 2.6045, 1.5299, 1.12652
Dipole moment mu (Debye): 1.4022
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1149.778
Zero-point vibrational energy (Hartree): 0.18237
Internal energy at 0 K (Hartree): -387.039366
Internal energy at 298.15 K (Hartree): -387.030636
Enthalpy at 298.15 K (Hartree): -387.029692
Free energy at 298.15 K (Hartree): -387.072494
Heat capacity at 298.15 K (cal/mol K): 33.989
Atomization energy at 0 K (kcal/mol): -2006.356488515
Atomization energy at 298.15 K (kcal/mol): -2019.5429626411
Atomization enthalpy at 298.15 K (kcal/mol): -2031.397862669
Atomization free energy at 298.15 K (kcal/mol): -1864.5187467181