Molecule SMILES: CC1(CN1)C#CC(N)=O
Rotational constants A, B, C (GHz): 3.86125, 0.73035, 0.65199
Dipole moment mu (Debye): 3.4482
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1701.6851
Zero-point vibrational energy (Hartree): 0.134601
Internal energy at 0 K (Hartree): -417.984656
Internal energy at 298.15 K (Hartree): -417.974766
Enthalpy at 298.15 K (Hartree): -417.973822
Free energy at 298.15 K (Hartree): -418.020852
Heat capacity at 298.15 K (cal/mol K): 34.814
Atomization energy at 0 K (kcal/mol): -1675.159748351
Atomization energy at 298.15 K (kcal/mol): -1684.0628460431
Atomization enthalpy at 298.15 K (kcal/mol): -1693.545762051
Atomization free energy at 298.15 K (kcal/mol): -1561.372913872