Molecule SMILES: c1c([nH]cn1)CNC=O
Rotational constants A, B, C (GHz): 3.81966, 1.14048, 0.93588
Dipole moment mu (Debye): 4.0028
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1203.2902
Zero-point vibrational energy (Hartree): 0.127376
Internal energy at 0 K (Hartree): -434.133285
Internal energy at 298.15 K (Hartree): -434.125397
Enthalpy at 298.15 K (Hartree): -434.124453
Free energy at 298.15 K (Hartree): -434.16629
Heat capacity at 298.15 K (cal/mol K): 28.707
Atomization energy at 0 K (kcal/mol): -1619.821612168
Atomization energy at 298.15 K (kcal/mol): -1629.091802625
Atomization enthalpy at 298.15 K (kcal/mol): -1637.981722628
Atomization free energy at 298.15 K (kcal/mol): -1510.4097704371