Molecule SMILES: c1c(n[nH]n1)CNC=O
Rotational constants A, B, C (GHz): 4.02248, 1.05251, 0.89514
Dipole moment mu (Debye): 3.494
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1235.9662
Zero-point vibrational energy (Hartree): 0.115438
Internal energy at 0 K (Hartree): -450.153378
Internal energy at 298.15 K (Hartree): -450.145398
Enthalpy at 298.15 K (Hartree): -450.144454
Free energy at 298.15 K (Hartree): -450.187391
Heat capacity at 298.15 K (cal/mol K): 27.912
Atomization energy at 0 K (kcal/mol): -1483.825979161
Atomization energy at 298.15 K (kcal/mol): -1492.149258537
Atomization enthalpy at 298.15 K (kcal/mol): -1500.446182535
Atomization free energy at 298.15 K (kcal/mol): -1381.424040469