Molecule SMILES: CC(C=O)N1C=NN=C1
Rotational constants A, B, C (GHz): 3.86964, 1.02759, 0.98258
Dipole moment mu (Debye): 4.318
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1218.5863
Zero-point vibrational energy (Hartree): 0.12398
Internal energy at 0 K (Hartree): -434.083847
Internal energy at 298.15 K (Hartree): -434.0754
Enthalpy at 298.15 K (Hartree): -434.074455
Free energy at 298.15 K (Hartree): -434.118308
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1588.798822226
Atomization energy at 298.15 K (kcal/mol): -1597.718235152
Atomization enthalpy at 298.15 K (kcal/mol): -1606.607527646
Atomization free energy at 298.15 K (kcal/mol): -1480.3006335991