Molecule SMILES: c1c(non1)CNC=O
Rotational constants A, B, C (GHz): 3.97383, 1.07521, 0.90476
Dipole moment mu (Debye): 4.0223
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1206.4086
Zero-point vibrational energy (Hartree): 0.101609
Internal energy at 0 K (Hartree): -469.986304
Internal energy at 298.15 K (Hartree): -469.978472
Enthalpy at 298.15 K (Hartree): -469.977528
Free energy at 298.15 K (Hartree): -470.019968
Heat capacity at 298.15 K (cal/mol K): 27.26
Atomization energy at 0 K (kcal/mol): -1391.25647899
Atomization energy at 298.15 K (kcal/mol): -1398.784076954
Atomization enthalpy at 298.15 K (kcal/mol): -1406.488004947
Atomization free energy at 298.15 K (kcal/mol): -1295.37310379