Molecule SMILES: C1C2OC3=NCCN1C23
Rotational constants A, B, C (GHz): 3.02665, 2.12964, 1.51733
Dipole moment mu (Debye): 2.7212
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 869.9285
Zero-point vibrational energy (Hartree): 0.139351
Internal energy at 0 K (Hartree): -417.950578
Internal energy at 298.15 K (Hartree): -417.944347
Enthalpy at 298.15 K (Hartree): -417.943403
Free energy at 298.15 K (Hartree): -417.980907
Heat capacity at 298.15 K (cal/mol K): 25.965
Atomization energy at 0 K (kcal/mol): -1653.775496649
Atomization energy at 298.15 K (kcal/mol): -1664.974649772
Atomization enthalpy at 298.15 K (kcal/mol): -1674.45756578
Atomization free energy at 298.15 K (kcal/mol): -1536.3070668671