Molecule SMILES: COC(C=O)C#CC#N
Rotational constants A, B, C (GHz): 2.22698, 0.89907, 0.66168
Dipole moment mu (Debye): 4.3909
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1585.4125
Zero-point vibrational energy (Hartree): 0.097469
Internal energy at 0 K (Hartree): -436.654592
Internal energy at 298.15 K (Hartree): -436.644869
Enthalpy at 298.15 K (Hartree): -436.643925
Free energy at 298.15 K (Hartree): -436.690988
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -1480.6551761841
Atomization energy at 298.15 K (kcal/mol): -1486.997409647
Atomization enthalpy at 298.15 K (kcal/mol): -1494.70133764
Atomization free energy at 298.15 K (kcal/mol): -1387.10236941