Molecule SMILES: CN=c1[nH]nnn1C=O
Rotational constants A, B, C (GHz): 2.83311, 1.39776, 0.94154
Dipole moment mu (Debye): 4.9663
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1165.7654
Zero-point vibrational energy (Hartree): 0.100068
Internal energy at 0 K (Hartree): -466.161392
Internal energy at 298.15 K (Hartree): -466.152826
Enthalpy at 298.15 K (Hartree): -466.151882
Free energy at 298.15 K (Hartree): -466.195245
Heat capacity at 298.15 K (cal/mol K): 29.083
Atomization energy at 0 K (kcal/mol): -1340.250664943
Atomization energy at 298.15 K (kcal/mol): -1347.317043792
Atomization enthalpy at 298.15 K (kcal/mol): -1355.020971785
Atomization free energy at 298.15 K (kcal/mol): -1244.125698778