Molecule SMILES: c1c(oc(n1)C=O)N
Rotational constants A, B, C (GHz): 6.85088, 1.34791, 1.12736
Dipole moment mu (Debye): 6.6446
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 963.4328
Zero-point vibrational energy (Hartree): 0.084338
Internal energy at 0 K (Hartree): -414.694901
Internal energy at 298.15 K (Hartree): -414.688016
Enthalpy at 298.15 K (Hartree): -414.687072
Free energy at 298.15 K (Hartree): -414.726003
Heat capacity at 298.15 K (cal/mol K): 24.85
Atomization energy at 0 K (kcal/mol): -1261.193316069
Atomization energy at 298.15 K (kcal/mol): -1267.538059568
Atomization enthalpy at 298.15 K (kcal/mol): -1274.05662306
Atomization free energy at 298.15 K (kcal/mol): -1179.822969021