Molecule SMILES: CNc1n[nH]c(=O)n1C
Rotational constants A, B, C (GHz): 3.35074, 1.28651, 0.94175
Dipole moment mu (Debye): 4.0913
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1212.3936
Zero-point vibrational energy (Hartree): 0.137111
Internal energy at 0 K (Hartree): -451.367906
Internal energy at 298.15 K (Hartree): -451.358635
Enthalpy at 298.15 K (Hartree): -451.357691
Free energy at 298.15 K (Hartree): -451.402047
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1618.101609999
Atomization energy at 298.15 K (kcal/mol): -1627.391880744
Atomization enthalpy at 298.15 K (kcal/mol): -1636.874796752
Atomization free energy at 298.15 K (kcal/mol): -1502.409030687