Molecule SMILES: CC(=O)Nc1nnon1
Rotational constants A, B, C (GHz): 5.2508, 0.99847, 0.84336
Dipole moment mu (Debye): 4.8063
Isotropic polarizability alpha (Bohr^3): 62.46
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1267.0468
Zero-point vibrational energy (Hartree): 0.087886
Internal energy at 0 K (Hartree): -486.037003
Internal energy at 298.15 K (Hartree): -486.028907
Enthalpy at 298.15 K (Hartree): -486.027963
Free energy at 298.15 K (Hartree): -486.071154
Heat capacity at 298.15 K (cal/mol K): 27.66
Atomization energy at 0 K (kcal/mol): -1274.4663864371
Atomization energy at 298.15 K (kcal/mol): -1280.939141772
Atomization enthalpy at 298.15 K (kcal/mol): -1288.05007376
Atomization free energy at 298.15 K (kcal/mol): -1185.265982087