Molecule SMILES: CN(C=O)c1ccn[nH]1
Rotational constants A, B, C (GHz): 4.31327, 1.06089, 0.88698
Dipole moment mu (Debye): 1.4288
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1251.7644
Zero-point vibrational energy (Hartree): 0.125947
Internal energy at 0 K (Hartree): -434.105026
Internal energy at 298.15 K (Hartree): -434.096697
Enthalpy at 298.15 K (Hartree): -434.095753
Free energy at 298.15 K (Hartree): -434.139004
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1602.0888353371
Atomization energy at 298.15 K (kcal/mol): -1611.082294325
Atomization enthalpy at 298.15 K (kcal/mol): -1619.972214328
Atomization free energy at 298.15 K (kcal/mol): -1493.287559863