Molecule SMILES: CNc1[nH]ncn1
Rotational constants A, B, C (GHz): 7.78489, 2.08781, 1.67481
Dipole moment mu (Debye): 4.112
Isotropic polarizability alpha (Bohr^3): 55.35
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 713.2982
Zero-point vibrational energy (Hartree): 0.10471
Internal energy at 0 K (Hartree): -336.836792
Internal energy at 298.15 K (Hartree): -336.830311
Enthalpy at 298.15 K (Hartree): -336.829366
Free energy at 298.15 K (Hartree): -336.867258
Heat capacity at 298.15 K (cal/mol K): 22.815
Atomization energy at 0 K (kcal/mol): -1229.537369546
Atomization energy at 298.15 K (kcal/mol): -1237.023551916
Atomization enthalpy at 298.15 K (kcal/mol): -1244.135111413
Atomization free energy at 298.15 K (kcal/mol): -1143.419916913