Molecule SMILES: CCNc1c[nH]nc1C
Rotational constants A, B, C (GHz): 3.17617, 1.01295, 0.78057
Dipole moment mu (Debye): 2.4029
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1484.0071
Zero-point vibrational energy (Hartree): 0.171729
Internal energy at 0 K (Hartree): -399.351161
Internal energy at 298.15 K (Hartree): -399.341515
Enthalpy at 298.15 K (Hartree): -399.340571
Free energy at 298.15 K (Hartree): -399.386113
Heat capacity at 298.15 K (cal/mol K): 35.025
Atomization energy at 0 K (kcal/mol): -1892.531375987
Atomization energy at 298.15 K (kcal/mol): -1904.253244107
Atomization enthalpy at 298.15 K (kcal/mol): -1915.51514813
Atomization free energy at 298.15 K (kcal/mol): -1757.8553944071