Molecule SMILES: CC1N2CC3NC3C12C
Rotational constants A, B, C (GHz): 2.1129, 1.85049, 1.48343
Dipole moment mu (Debye): 2.1091
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1041.2086
Zero-point vibrational energy (Hartree): 0.183584
Internal energy at 0 K (Hartree): -383.223228
Internal energy at 298.15 K (Hartree): -383.214857
Enthalpy at 298.15 K (Hartree): -383.213912
Free energy at 298.15 K (Hartree): -383.255491
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -1960.856438434
Atomization energy at 298.15 K (kcal/mol): -1974.267560782
Atomization enthalpy at 298.15 K (kcal/mol): -1986.121833301
Atomization free energy at 298.15 K (kcal/mol): -1818.115711186