Molecule SMILES: CC#CC(=O)C#N
Rotational constants A, B, C (GHz): 5.47598, 1.4411, 1.14904
Dipole moment mu (Debye): 5.2638
Isotropic polarizability alpha (Bohr^3): 60.31
HOMO energy (Hartree): -0.2983
LUMO energy (Hartree): -0.1067
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 950.1786
Zero-point vibrational energy (Hartree): 0.064536
Internal energy at 0 K (Hartree): -322.167165
Internal energy at 298.15 K (Hartree): -322.15959
Enthalpy at 298.15 K (Hartree): -322.158646
Free energy at 298.15 K (Hartree): -322.201365
Heat capacity at 298.15 K (cal/mol K): 23.824
Atomization energy at 0 K (kcal/mol): -1119.5049214141
Atomization energy at 298.15 K (kcal/mol): -1123.640205724
Atomization enthalpy at 298.15 K (kcal/mol): -1128.973404715
Atomization free energy at 298.15 K (kcal/mol): -1056.4553271301