Molecule SMILES: c1c[nH]c2c1CNC2=O
Rotational constants A, B, C (GHz): 3.27238, 1.66409, 1.11078
Dipole moment mu (Debye): 3.01
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1014.9598
Zero-point vibrational energy (Hartree): 0.116569
Internal energy at 0 K (Hartree): -416.884713
Internal energy at 298.15 K (Hartree): -416.877597
Enthalpy at 298.15 K (Hartree): -416.876653
Free energy at 298.15 K (Hartree): -416.916788
Heat capacity at 298.15 K (cal/mol K): 27.044
Atomization energy at 0 K (kcal/mol): -1612.787236278
Atomization energy at 298.15 K (kcal/mol): -1621.653938448
Atomization enthalpy at 298.15 K (kcal/mol): -1629.950862446
Atomization free energy at 298.15 K (kcal/mol): -1509.7853989821