Molecule SMILES: N=C1OC2C(C3CN3)C12
Rotational constants A, B, C (GHz): 3.25006, 1.35522, 1.20499
Dipole moment mu (Debye): 3.6724
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1068.794
Zero-point vibrational energy (Hartree): 0.13719
Internal energy at 0 K (Hartree): -417.938553
Internal energy at 298.15 K (Hartree): -417.931057
Enthalpy at 298.15 K (Hartree): -417.930113
Free energy at 298.15 K (Hartree): -417.970939
Heat capacity at 298.15 K (cal/mol K): 28.949
Atomization energy at 0 K (kcal/mol): -1646.2297009241
Atomization energy at 298.15 K (kcal/mol): -1656.635055162
Atomization enthalpy at 298.15 K (kcal/mol): -1666.11797117
Atomization free energy at 298.15 K (kcal/mol): -1530.052057155