Molecule SMILES: c1[nH]c2c(n1)NCCN2
Rotational constants A, B, C (GHz): 3.46168, 1.62821, 1.15194
Dipole moment mu (Debye): 3.2681
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1024.2295
Zero-point vibrational energy (Hartree): 0.141637
Internal energy at 0 K (Hartree): -414.21597
Internal energy at 298.15 K (Hartree): -414.209009
Enthalpy at 298.15 K (Hartree): -414.208065
Free energy at 298.15 K (Hartree): -414.247131
Heat capacity at 298.15 K (cal/mol K): 28.121
Atomization energy at 0 K (kcal/mol): -1659.436255338
Atomization energy at 298.15 K (kcal/mol): -1670.176699382
Atomization enthalpy at 298.15 K (kcal/mol): -1679.65961539
Atomization free energy at 298.15 K (kcal/mol): -1542.1297228781