Molecule SMILES: CC(OC(=N)C#C)C#N
Rotational constants A, B, C (GHz): 3.19335, 0.94039, 0.80799
Dipole moment mu (Debye): 4.2943
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1393.2667
Zero-point vibrational energy (Hartree): 0.110068
Internal energy at 0 K (Hartree): -416.785998
Internal energy at 298.15 K (Hartree): -416.776624
Enthalpy at 298.15 K (Hartree): -416.77568
Free energy at 298.15 K (Hartree): -416.820814
Heat capacity at 298.15 K (cal/mol K): 33.089
Atomization energy at 0 K (kcal/mol): -1550.842685343
Atomization energy at 298.15 K (kcal/mol): -1558.2924721911
Atomization enthalpy at 298.15 K (kcal/mol): -1566.589396189
Atomization free energy at 298.15 K (kcal/mol): -1449.560850216