Molecule SMILES: CN=COCC(N)C#N
Rotational constants A, B, C (GHz): 3.91022, 0.81579, 0.702
Dipole moment mu (Debye): 5.2019
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1571.5771
Zero-point vibrational energy (Hartree): 0.146793
Internal energy at 0 K (Hartree): -435.263475
Internal energy at 298.15 K (Hartree): -435.253441
Enthalpy at 298.15 K (Hartree): -435.252497
Free energy at 298.15 K (Hartree): -435.299527
Heat capacity at 298.15 K (cal/mol K): 34.904
Atomization energy at 0 K (kcal/mol): -1701.1743889641
Atomization energy at 298.15 K (kcal/mol): -1710.875050595
Atomization enthalpy at 298.15 K (kcal/mol): -1720.950962608
Atomization free energy at 298.15 K (kcal/mol): -1580.303605384