Molecule SMILES: O=C1OCC1C#CC#N
Rotational constants A, B, C (GHz): 4.4404, 0.74825, 0.6753
Dipole moment mu (Debye): 4.8944
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2895
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1531.6335
Zero-point vibrational energy (Hartree): 0.077562
Internal energy at 0 K (Hartree): -435.488272
Internal energy at 298.15 K (Hartree): -435.480435
Enthalpy at 298.15 K (Hartree): -435.479491
Free energy at 298.15 K (Hartree): -435.521852
Heat capacity at 298.15 K (cal/mol K): 27.044
Atomization energy at 0 K (kcal/mol): -1376.6304992181
Atomization energy at 298.15 K (kcal/mol): -1382.379109167
Atomization enthalpy at 298.15 K (kcal/mol): -1388.89704515
Atomization free energy at 298.15 K (kcal/mol): -1294.681588872