Molecule SMILES: CN=C1OCC2C1N2C
Rotational constants A, B, C (GHz): 3.09288, 1.29864, 1.18149
Dipole moment mu (Debye): 2.358
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1145.2652
Zero-point vibrational energy (Hartree): 0.159611
Internal energy at 0 K (Hartree): -419.188123
Internal energy at 298.15 K (Hartree): -419.179438
Enthalpy at 298.15 K (Hartree): -419.178493
Free energy at 298.15 K (Hartree): -419.221707
Heat capacity at 298.15 K (cal/mol K): 31.954
Atomization energy at 0 K (kcal/mol): -1802.4945021401
Atomization energy at 298.15 K (kcal/mol): -1813.930853665
Atomization enthalpy at 298.15 K (kcal/mol): -1824.599134174
Atomization free energy at 298.15 K (kcal/mol): -1673.697652381