Molecule SMILES: c1[nH]nc(n1)CNC=O
Rotational constants A, B, C (GHz): 6.47445, 0.8071, 0.725
Dipole moment mu (Debye): 6.3863
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1452.6037
Zero-point vibrational energy (Hartree): 0.115163
Internal energy at 0 K (Hartree): -450.175363
Internal energy at 298.15 K (Hartree): -450.167289
Enthalpy at 298.15 K (Hartree): -450.166345
Free energy at 298.15 K (Hartree): -450.210308
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1497.621764526
Atomization energy at 298.15 K (kcal/mol): -1505.886058056
Atomization enthalpy at 298.15 K (kcal/mol): -1514.182982054
Atomization free energy at 298.15 K (kcal/mol): -1395.804664222