Molecule SMILES: C(c1nnon1)C(=O)N
Rotational constants A, B, C (GHz): 4.44634, 1.02682, 0.89219
Dipole moment mu (Debye): 2.1776
Isotropic polarizability alpha (Bohr^3): 60.66
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1206.3028
Zero-point vibrational energy (Hartree): 0.088857
Internal energy at 0 K (Hartree): -486.04252
Internal energy at 298.15 K (Hartree): -486.034684
Enthalpy at 298.15 K (Hartree): -486.03374
Free energy at 298.15 K (Hartree): -486.076231
Heat capacity at 298.15 K (cal/mol K): 27.644
Atomization energy at 0 K (kcal/mol): -1277.92835359
Atomization energy at 298.15 K (kcal/mol): -1284.564261265
Atomization enthalpy at 298.15 K (kcal/mol): -1291.675193253
Atomization free energy at 298.15 K (kcal/mol): -1188.45184528