Molecule SMILES: CCN1CC11CC2NC12
Rotational constants A, B, C (GHz): 3.86316, 1.0142, 0.98261
Dipole moment mu (Debye): 2.0073
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1330.0393
Zero-point vibrational energy (Hartree): 0.182712
Internal energy at 0 K (Hartree): -383.190054
Internal energy at 298.15 K (Hartree): -383.181455
Enthalpy at 298.15 K (Hartree): -383.180511
Free energy at 298.15 K (Hartree): -383.22333
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -1940.039454868
Atomization energy at 298.15 K (kcal/mol): -1953.3075051641
Atomization enthalpy at 298.15 K (kcal/mol): -1965.162405192
Atomization free energy at 298.15 K (kcal/mol): -1797.934394237