Molecule SMILES: N=COCC1CC1C#N
Rotational constants A, B, C (GHz): 3.87063, 0.74761, 0.66401
Dipole moment mu (Debye): 2.0935
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1634.2016
Zero-point vibrational energy (Hartree): 0.135357
Internal energy at 0 K (Hartree): -418.001408
Internal energy at 298.15 K (Hartree): -417.992082
Enthalpy at 298.15 K (Hartree): -417.991138
Free energy at 298.15 K (Hartree): -418.03771
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1685.6717791191
Atomization energy at 298.15 K (kcal/mol): -1694.928791887
Atomization enthalpy at 298.15 K (kcal/mol): -1704.411707895
Atomization free energy at 298.15 K (kcal/mol): -1571.951460594