Molecule SMILES: CC1(C)N2CCC12CO
Rotational constants A, B, C (GHz): 2.35112, 1.5143, 1.14557
Dipole moment mu (Debye): 2.0792
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1177.9577
Zero-point vibrational energy (Hartree): 0.193573
Internal energy at 0 K (Hartree): -404.306606
Internal energy at 298.15 K (Hartree): -404.297133
Enthalpy at 298.15 K (Hartree): -404.296189
Free energy at 298.15 K (Hartree): -404.340323
Heat capacity at 298.15 K (cal/mol K): 36.705
Atomization energy at 0 K (kcal/mol): -2025.105202417
Atomization energy at 298.15 K (kcal/mol): -2038.713362591
Atomization enthalpy at 298.15 K (kcal/mol): -2051.161258624
Atomization free energy at 298.15 K (kcal/mol): -1876.643475616