Molecule SMILES: OCCC(OC=N)C#C
Rotational constants A, B, C (GHz): 1.95031, 0.99319, 0.68341
Dipole moment mu (Debye): 2.588
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1601.7554
Zero-point vibrational energy (Hartree): 0.144308
Internal energy at 0 K (Hartree): -439.033973
Internal energy at 298.15 K (Hartree): -439.023473
Enthalpy at 298.15 K (Hartree): -439.022529
Free energy at 298.15 K (Hartree): -439.07078
Heat capacity at 298.15 K (cal/mol K): 36.184
Atomization energy at 0 K (kcal/mol): -1718.0349282851
Atomization energy at 298.15 K (kcal/mol): -1727.4437982311
Atomization enthalpy at 298.15 K (kcal/mol): -1737.5197102441
Atomization free energy at 298.15 K (kcal/mol): -1597.9981041661