Molecule SMILES: c1[nH]c(=O)ncn1
Rotational constants A, B, C (GHz): 6.18662, 2.94248, 1.99406
Dipole moment mu (Debye): 4.2703
Isotropic polarizability alpha (Bohr^3): 49.71
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 573.4433
Zero-point vibrational energy (Hartree): 0.070235
Internal energy at 0 K (Hartree): -355.556836
Internal energy at 298.15 K (Hartree): -355.551792
Enthalpy at 298.15 K (Hartree): -355.550848
Free energy at 298.15 K (Hartree): -355.585782
Heat capacity at 298.15 K (cal/mol K): 18.158
Atomization energy at 0 K (kcal/mol): -1066.476018351
Atomization energy at 298.15 K (kcal/mol): -1072.198272922
Atomization enthalpy at 298.15 K (kcal/mol): -1077.531471913
Atomization free energy at 298.15 K (kcal/mol): -999.513277943