Molecule SMILES: C1CC1N1C2C3NC2C13
Rotational constants A, B, C (GHz): 5.63506, 1.04827, 1.02843
Dipole moment mu (Debye): 1.3509
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1215.8691
Zero-point vibrational energy (Hartree): 0.160281
Internal energy at 0 K (Hartree): -381.925392
Internal energy at 298.15 K (Hartree): -381.918213
Enthalpy at 298.15 K (Hartree): -381.917269
Free energy at 298.15 K (Hartree): -381.957251
Heat capacity at 298.15 K (cal/mol K): 29.06
Atomization energy at 0 K (kcal/mol): -1774.304287824
Atomization energy at 298.15 K (kcal/mol): -1786.686295412
Atomization enthalpy at 298.15 K (kcal/mol): -1797.35520343
Atomization free energy at 298.15 K (kcal/mol): -1644.681008712