Molecule SMILES: CCn1c(c(cn1)N)N
Rotational constants A, B, C (GHz): 3.02501, 1.26034, 0.96581
Dipole moment mu (Debye): 2.1298
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1256.042
Zero-point vibrational energy (Hartree): 0.161283
Internal energy at 0 K (Hartree): -415.40293
Internal energy at 298.15 K (Hartree): -415.39349
Enthalpy at 298.15 K (Hartree): -415.392546
Free energy at 298.15 K (Hartree): -415.437409
Heat capacity at 298.15 K (cal/mol K): 34.609
Atomization energy at 0 K (kcal/mol): -1776.412718064
Atomization energy at 298.15 K (kcal/mol): -1787.374672785
Atomization enthalpy at 298.15 K (kcal/mol): -1798.043580803
Atomization free energy at 298.15 K (kcal/mol): -1647.817298694