Molecule SMILES: CC(=O)c1c(non1)N
Rotational constants A, B, C (GHz): 2.78053, 1.5483, 1.00167
Dipole moment mu (Debye): 2.0425
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1099.774
Zero-point vibrational energy (Hartree): 0.100043
Internal energy at 0 K (Hartree): -469.991717
Internal energy at 298.15 K (Hartree): -469.983471
Enthalpy at 298.15 K (Hartree): -469.982527
Free energy at 298.15 K (Hartree): -470.024948
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1394.653185207
Atomization energy at 298.15 K (kcal/mol): -1401.920994445
Atomization enthalpy at 298.15 K (kcal/mol): -1409.624922438
Atomization free energy at 298.15 K (kcal/mol): -1298.4980986101