Molecule SMILES: OC12C3CC4CC1N4C23
Rotational constants A, B, C (GHz): 3.01806, 1.88856, 1.62546
Dipole moment mu (Debye): 2.5847
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 888.4175
Zero-point vibrational energy (Hartree): 0.150311
Internal energy at 0 K (Hartree): -401.88968
Internal energy at 298.15 K (Hartree): -401.883166
Enthalpy at 298.15 K (Hartree): -401.882222
Free energy at 298.15 K (Hartree): -401.920086
Heat capacity at 298.15 K (cal/mol K): 27.741
Atomization energy at 0 K (kcal/mol): -1764.1656249111
Atomization energy at 298.15 K (kcal/mol): -1776.0763732401
Atomization enthalpy at 298.15 K (kcal/mol): -1786.152285253
Atomization free energy at 298.15 K (kcal/mol): -1640.3681393551