Molecule SMILES: c1c[nH]c2c1NCCN2
Rotational constants A, B, C (GHz): 3.42653, 1.58309, 1.12461
Dipole moment mu (Debye): 1.6583
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.1658
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1059.8905
Zero-point vibrational energy (Hartree): 0.152846
Internal energy at 0 K (Hartree): -398.153569
Internal energy at 298.15 K (Hartree): -398.146342
Enthalpy at 298.15 K (Hartree): -398.145398
Free energy at 298.15 K (Hartree): -398.184884
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1768.883237573
Atomization energy at 298.15 K (kcal/mol): -1780.345944476
Atomization enthalpy at 298.15 K (kcal/mol): -1790.421856489
Atomization free energy at 298.15 K (kcal/mol): -1645.295967532