Molecule SMILES: OC12CC3C4CC1N4C23
Rotational constants A, B, C (GHz): 3.02152, 1.93341, 1.74811
Dipole moment mu (Debye): 2.6317
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 860.2733
Zero-point vibrational energy (Hartree): 0.149871
Internal energy at 0 K (Hartree): -401.863735
Internal energy at 298.15 K (Hartree): -401.857267
Enthalpy at 298.15 K (Hartree): -401.856323
Free energy at 298.15 K (Hartree): -401.894105
Heat capacity at 298.15 K (cal/mol K): 27.6
Atomization energy at 0 K (kcal/mol): -1747.8849039061
Atomization energy at 298.15 K (kcal/mol): -1759.824517649
Atomization enthalpy at 298.15 K (kcal/mol): -1769.900429662
Atomization free energy at 298.15 K (kcal/mol): -1624.0648280261