Molecule SMILES: CN=c1[nH]c(=O)nn[nH]1
Rotational constants A, B, C (GHz): 3.96834, 1.21104, 0.93335
Dipole moment mu (Debye): 4.8524
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1175.8947
Zero-point vibrational energy (Hartree): 0.101553
Internal energy at 0 K (Hartree): -466.180909
Internal energy at 298.15 K (Hartree): -466.172791
Enthalpy at 298.15 K (Hartree): -466.171847
Free energy at 298.15 K (Hartree): -466.214358
Heat capacity at 298.15 K (cal/mol K): 28.687
Atomization energy at 0 K (kcal/mol): -1352.497758096
Atomization energy at 298.15 K (kcal/mol): -1359.845260977
Atomization enthalpy at 298.15 K (kcal/mol): -1367.54918897
Atomization free energy at 298.15 K (kcal/mol): -1256.119278295