Molecule SMILES: CC#CC(CO)C#N
Rotational constants A, B, C (GHz): 3.41222, 1.0811, 0.85506
Dipole moment mu (Debye): 3.6374
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1311.6789
Zero-point vibrational energy (Hartree): 0.116843
Internal energy at 0 K (Hartree): -362.645429
Internal energy at 298.15 K (Hartree): -362.63605
Enthalpy at 298.15 K (Hartree): -362.635106
Free energy at 298.15 K (Hartree): -362.681098
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1515.086595014
Atomization energy at 298.15 K (kcal/mol): -1522.5332443171
Atomization enthalpy at 298.15 K (kcal/mol): -1530.830795824
Atomization free energy at 298.15 K (kcal/mol): -1417.0897695021