Molecule SMILES: OC(C#N)C#CC=O
Rotational constants A, B, C (GHz): 4.36595, 0.92007, 0.78627
Dipole moment mu (Debye): 3.3631
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): -0.0878
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1316.7787
Zero-point vibrational energy (Hartree): 0.069522
Internal energy at 0 K (Hartree): -397.363949
Internal energy at 298.15 K (Hartree): -397.355504
Enthalpy at 298.15 K (Hartree): -397.35456
Free energy at 298.15 K (Hartree): -397.398566
Heat capacity at 298.15 K (cal/mol K): 27.296
Atomization energy at 0 K (kcal/mol): -1202.464748759
Atomization energy at 298.15 K (kcal/mol): -1206.942652983
Atomization enthalpy at 298.15 K (kcal/mol): -1212.86822047
Atomization free energy at 298.15 K (kcal/mol): -1130.293683651