Molecule SMILES: CCC12CC1CC21CO1
Rotational constants A, B, C (GHz): 2.04232, 1.76722, 1.24636
Dipole moment mu (Debye): 1.568
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1122.6596
Zero-point vibrational energy (Hartree): 0.181803
Internal energy at 0 K (Hartree): -387.045408
Internal energy at 298.15 K (Hartree): -387.036673
Enthalpy at 298.15 K (Hartree): -387.035729
Free energy at 298.15 K (Hartree): -387.078643
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -2010.1478978931
Atomization energy at 298.15 K (kcal/mol): -2023.3312344741
Atomization enthalpy at 298.15 K (kcal/mol): -2035.186134502
Atomization free energy at 298.15 K (kcal/mol): -1868.3772995591