Molecule SMILES: c1c(con1)CNC=O
Rotational constants A, B, C (GHz): 3.86736, 1.05951, 0.89352
Dipole moment mu (Debye): 4.463
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1237.7517
Zero-point vibrational energy (Hartree): 0.11374
Internal energy at 0 K (Hartree): -453.958245
Internal energy at 298.15 K (Hartree): -453.950259
Enthalpy at 298.15 K (Hartree): -453.949315
Free energy at 298.15 K (Hartree): -453.992145
Heat capacity at 298.15 K (cal/mol K): 28.108
Atomization energy at 0 K (kcal/mol): -1522.253375303
Atomization energy at 298.15 K (kcal/mol): -1530.5735171341
Atomization enthalpy at 298.15 K (kcal/mol): -1538.870441132
Atomization free energy at 298.15 K (kcal/mol): -1420.14071826