Molecule SMILES: O=C1COC1C#CC#N
Rotational constants A, B, C (GHz): 4.14908, 0.76847, 0.68913
Dipole moment mu (Debye): 4.5577
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1517.2211
Zero-point vibrational energy (Hartree): 0.075892
Internal energy at 0 K (Hartree): -435.452765
Internal energy at 298.15 K (Hartree): -435.444691
Enthalpy at 298.15 K (Hartree): -435.443746
Free energy at 298.15 K (Hartree): -435.48667
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1354.3495371551
Atomization energy at 298.15 K (kcal/mol): -1359.949427471
Atomization enthalpy at 298.15 K (kcal/mol): -1366.466735945
Atomization free energy at 298.15 K (kcal/mol): -1272.604567234