Molecule SMILES: C#CC(C=O)(C#N)C#N
Rotational constants A, B, C (GHz): 1.66659, 1.53359, 1.37859
Dipole moment mu (Debye): 4.5851
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.3059
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1042.6633
Zero-point vibrational energy (Hartree): 0.061897
Internal energy at 0 K (Hartree): -414.370329
Internal energy at 298.15 K (Hartree): -414.361293
Enthalpy at 298.15 K (Hartree): -414.360349
Free energy at 298.15 K (Hartree): -414.404649
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1290.6918866501
Atomization energy at 298.15 K (kcal/mol): -1294.7995605641
Atomization enthalpy at 298.15 K (kcal/mol): -1300.724500542
Atomization free energy at 298.15 K (kcal/mol): -1215.840730603