Molecule SMILES: CN=C1OCCNC=C1
Rotational constants A, B, C (GHz): 3.45566, 1.20471, 0.93079
Dipole moment mu (Debye): 4.7788
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1268.8553
Zero-point vibrational energy (Hartree): 0.160836
Internal energy at 0 K (Hartree): -419.216401
Internal energy at 298.15 K (Hartree): -419.207564
Enthalpy at 298.15 K (Hartree): -419.20662
Free energy at 298.15 K (Hartree): -419.250339
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1820.2392016421
Atomization energy at 298.15 K (kcal/mol): -1831.580171799
Atomization enthalpy at 298.15 K (kcal/mol): -1842.249079817
Atomization free energy at 298.15 K (kcal/mol): -1691.664490069