Molecule SMILES: c1(n[nH]c(=O)o1)N
Rotational constants A, B, C (GHz): 7.39742, 2.3304, 1.77513
Dipole moment mu (Debye): 3.6857
Isotropic polarizability alpha (Bohr^3): 44.69
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 632.6095
Zero-point vibrational energy (Hartree): 0.068348
Internal energy at 0 K (Hartree): -392.672883
Internal energy at 298.15 K (Hartree): -392.666896
Enthalpy at 298.15 K (Hartree): -392.665952
Free energy at 298.15 K (Hartree): -392.702597
Heat capacity at 298.15 K (cal/mol K): 21.444
Atomization energy at 0 K (kcal/mol): -1002.620702511
Atomization energy at 298.15 K (kcal/mol): -1007.750588586
Atomization enthalpy at 298.15 K (kcal/mol): -1013.083787577
Atomization free energy at 298.15 K (kcal/mol): -935.883865343