Molecule SMILES: CC#CC(=O)OCC#N
Rotational constants A, B, C (GHz): 3.90828, 0.67771, 0.58174
Dipole moment mu (Debye): 4.0151
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1808.4026
Zero-point vibrational energy (Hartree): 0.098015
Internal energy at 0 K (Hartree): -436.694837
Internal energy at 298.15 K (Hartree): -436.685006
Enthalpy at 298.15 K (Hartree): -436.684062
Free energy at 298.15 K (Hartree): -436.732982
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1505.9092758891
Atomization energy at 298.15 K (kcal/mol): -1512.18373838
Atomization enthalpy at 298.15 K (kcal/mol): -1519.887666373
Atomization free energy at 298.15 K (kcal/mol): -1413.453982356