Molecule SMILES: N=C1OC2C(OC12)C#C
Rotational constants A, B, C (GHz): 5.82534, 1.05401, 0.96684
Dipole moment mu (Debye): 2.9491
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1163.4929
Zero-point vibrational energy (Hartree): 0.099947
Internal energy at 0 K (Hartree): -436.607533
Internal energy at 298.15 K (Hartree): -436.60004
Enthalpy at 298.15 K (Hartree): -436.599096
Free energy at 298.15 K (Hartree): -436.639829
Heat capacity at 298.15 K (cal/mol K): 28.067
Atomization energy at 0 K (kcal/mol): -1451.125230153
Atomization energy at 298.15 K (kcal/mol): -1458.866808686
Atomization enthalpy at 298.15 K (kcal/mol): -1466.570736679
Atomization free energy at 298.15 K (kcal/mol): -1354.9996364791