Molecule SMILES: c1c(cn[nH]1)CNC=O
Rotational constants A, B, C (GHz): 3.90161, 1.04238, 0.88258
Dipole moment mu (Debye): 1.7338
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1265.6017
Zero-point vibrational energy (Hartree): 0.127075
Internal energy at 0 K (Hartree): -434.109703
Internal energy at 298.15 K (Hartree): -434.10158
Enthalpy at 298.15 K (Hartree): -434.100636
Free energy at 298.15 K (Hartree): -434.143626
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1605.0236949301
Atomization energy at 298.15 K (kcal/mol): -1614.146420772
Atomization enthalpy at 298.15 K (kcal/mol): -1623.036340775
Atomization free energy at 298.15 K (kcal/mol): -1496.187906461