Molecule SMILES: CCNc1c([nH]nn1)C
Rotational constants A, B, C (GHz): 3.20087, 1.03448, 0.79462
Dipole moment mu (Debye): 4.2573
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1452.5862
Zero-point vibrational energy (Hartree): 0.159951
Internal energy at 0 K (Hartree): -415.391508
Internal energy at 298.15 K (Hartree): -415.382009
Enthalpy at 298.15 K (Hartree): -415.381065
Free energy at 298.15 K (Hartree): -415.426727
Heat capacity at 298.15 K (cal/mol K): 33.7
Atomization energy at 0 K (kcal/mol): -1769.245310266
Atomization energy at 298.15 K (kcal/mol): -1780.170241956
Atomization enthalpy at 298.15 K (kcal/mol): -1790.839149974
Atomization free energy at 298.15 K (kcal/mol): -1641.1142475561