Molecule SMILES: N=C1OCCNC1C#C
Rotational constants A, B, C (GHz): 2.00589, 1.7805, 1.31253
Dipole moment mu (Debye): 2.7457
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1042.2497
Zero-point vibrational energy (Hartree): 0.137354
Internal energy at 0 K (Hartree): -417.965389
Internal energy at 298.15 K (Hartree): -417.957055
Enthalpy at 298.15 K (Hartree): -417.956111
Free energy at 298.15 K (Hartree): -417.998645
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1663.069532448
Atomization energy at 298.15 K (kcal/mol): -1672.949034144
Atomization enthalpy at 298.15 K (kcal/mol): -1682.431950152
Atomization free energy at 298.15 K (kcal/mol): -1547.437821509