Molecule SMILES: CNCc1nc[nH]n1
Rotational constants A, B, C (GHz): 5.11349, 1.35152, 1.20984
Dipole moment mu (Debye): 3.4361
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1011.5663
Zero-point vibrational energy (Hartree): 0.133442
Internal energy at 0 K (Hartree): -376.114084
Internal energy at 298.15 K (Hartree): -376.106498
Enthalpy at 298.15 K (Hartree): -376.105554
Free energy at 298.15 K (Hartree): -376.146899
Heat capacity at 298.15 K (cal/mol K): 26.935
Atomization energy at 0 K (kcal/mol): -1499.349924312
Atomization energy at 298.15 K (kcal/mol): -1508.808994978
Atomization enthalpy at 298.15 K (kcal/mol): -1517.69954249
Atomization free energy at 298.15 K (kcal/mol): -1392.208410143