Molecule SMILES: CC#CC(C)(C=O)C#N
Rotational constants A, B, C (GHz): 2.23533, 1.01727, 0.92668
Dipole moment mu (Debye): 5.7591
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1386.295
Zero-point vibrational energy (Hartree): 0.119943
Internal energy at 0 K (Hartree): -400.742108
Internal energy at 298.15 K (Hartree): -400.731548
Enthalpy at 298.15 K (Hartree): -400.730604
Free energy at 298.15 K (Hartree): -400.779478
Heat capacity at 298.15 K (cal/mol K): 35.155
Atomization energy at 0 K (kcal/mol): -1671.905486677
Atomization energy at 298.15 K (kcal/mol): -1679.5002281041
Atomization enthalpy at 298.15 K (kcal/mol): -1688.390148107
Atomization free energy at 298.15 K (kcal/mol): -1565.8489355691