Molecule SMILES: CC(=O)c1ncno1
Rotational constants A, B, C (GHz): 5.1004, 1.66859, 1.26708
Dipole moment mu (Debye): 1.7162
Isotropic polarizability alpha (Bohr^3): 57.46
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0903
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 879.2603
Zero-point vibrational energy (Hartree): 0.083338
Internal energy at 0 K (Hartree): -414.671243
Internal energy at 298.15 K (Hartree): -414.664303
Enthalpy at 298.15 K (Hartree): -414.663359
Free energy at 298.15 K (Hartree): -414.703198
Heat capacity at 298.15 K (cal/mol K): 23.766
Atomization energy at 0 K (kcal/mol): -1246.3477081471
Atomization energy at 298.15 K (kcal/mol): -1252.657938651
Atomization enthalpy at 298.15 K (kcal/mol): -1259.176502143
Atomization free energy at 298.15 K (kcal/mol): -1165.512626276