Molecule SMILES: CC(OC=N)C#CC#C
Rotational constants A, B, C (GHz): 2.50476, 0.81289, 0.6318
Dipole moment mu (Debye): 3.1852
Isotropic polarizability alpha (Bohr^3): 89.86
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1702.9378
Zero-point vibrational energy (Hartree): 0.120889
Internal energy at 0 K (Hartree): -400.688966
Internal energy at 298.15 K (Hartree): -400.678987
Enthalpy at 298.15 K (Hartree): -400.678043
Free energy at 298.15 K (Hartree): -400.725095
Heat capacity at 298.15 K (cal/mol K): 34.686
Atomization energy at 0 K (kcal/mol): -1638.558403399
Atomization energy at 298.15 K (kcal/mol): -1646.517727555
Atomization enthalpy at 298.15 K (kcal/mol): -1655.407647558
Atomization free energy at 298.15 K (kcal/mol): -1531.723113622