Molecule SMILES: CN1CC11CCC2NC12
Rotational constants A, B, C (GHz): 3.21633, 1.29059, 1.20119
Dipole moment mu (Debye): 1.6052
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1150.1888
Zero-point vibrational energy (Hartree): 0.184471
Internal energy at 0 K (Hartree): -383.225769
Internal energy at 298.15 K (Hartree): -383.217651
Enthalpy at 298.15 K (Hartree): -383.216707
Free energy at 298.15 K (Hartree): -383.25811
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1962.450938803
Atomization energy at 298.15 K (kcal/mol): -1976.0208209281
Atomization enthalpy at 298.15 K (kcal/mol): -1987.875720956
Atomization free energy at 298.15 K (kcal/mol): -1819.759157257