Molecule SMILES: CN=C1OCC2NC12C
Rotational constants A, B, C (GHz): 2.63861, 1.52863, 1.09656
Dipole moment mu (Debye): 3.1204
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1153.8791
Zero-point vibrational energy (Hartree): 0.159545
Internal energy at 0 K (Hartree): -419.201212
Internal energy at 298.15 K (Hartree): -419.192392
Enthalpy at 298.15 K (Hartree): -419.191448
Free energy at 298.15 K (Hartree): -419.234766
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1810.707967441
Atomization energy at 298.15 K (kcal/mol): -1822.059605251
Atomization enthalpy at 298.15 K (kcal/mol): -1832.728513269
Atomization free energy at 298.15 K (kcal/mol): -1681.892292412