Molecule SMILES: CNc1[nH]c(=O)ncn1
Rotational constants A, B, C (GHz): 4.02555, 1.17965, 0.91761
Dipole moment mu (Debye): 7.1285
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1207.5453
Zero-point vibrational energy (Hartree): 0.114992
Internal energy at 0 K (Hartree): -450.204167
Internal energy at 298.15 K (Hartree): -450.195913
Enthalpy at 298.15 K (Hartree): -450.194968
Free energy at 298.15 K (Hartree): -450.238658
Heat capacity at 298.15 K (cal/mol K): 28.967
Atomization energy at 0 K (kcal/mol): -1515.696533762
Atomization energy at 298.15 K (kcal/mol): -1523.847875672
Atomization enthalpy at 298.15 K (kcal/mol): -1532.144172161
Atomization free energy at 298.15 K (kcal/mol): -1413.594544372