Molecule SMILES: CCN1C=C(O)OC1=N
Rotational constants A, B, C (GHz): 2.99821, 1.2375, 0.94731
Dipole moment mu (Debye): 2.0514
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1236.5706
Zero-point vibrational energy (Hartree): 0.13497
Internal energy at 0 K (Hartree): -455.166379
Internal energy at 298.15 K (Hartree): -455.157142
Enthalpy at 298.15 K (Hartree): -455.156198
Free energy at 298.15 K (Hartree): -455.201389
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -1652.5167135951
Atomization energy at 298.15 K (kcal/mol): -1661.8289471551
Atomization enthalpy at 298.15 K (kcal/mol): -1671.311863163
Atomization free energy at 298.15 K (kcal/mol): -1537.72962977