Molecule SMILES: CC(=N)OCC#CC#N
Rotational constants A, B, C (GHz): 6.62012, 0.54016, 0.50254
Dipole moment mu (Debye): 2.8018
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 2041.1332
Zero-point vibrational energy (Hartree): 0.110778
Internal energy at 0 K (Hartree): -416.794605
Internal energy at 298.15 K (Hartree): -416.785098
Enthalpy at 298.15 K (Hartree): -416.784154
Free energy at 298.15 K (Hartree): -416.83033
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1556.243655306
Atomization energy at 298.15 K (kcal/mol): -1563.609983457
Atomization enthalpy at 298.15 K (kcal/mol): -1571.906907455
Atomization free energy at 298.15 K (kcal/mol): -1455.53222586