Molecule SMILES: O=C1COC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.88257, 1.68486, 1.32921
Dipole moment mu (Debye): 3.8301
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1011.2845
Zero-point vibrational energy (Hartree): 0.074162
Internal energy at 0 K (Hartree): -435.43556
Internal energy at 298.15 K (Hartree): -435.427208
Enthalpy at 298.15 K (Hartree): -435.426264
Free energy at 298.15 K (Hartree): -435.469011
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1343.5532448101
Atomization energy at 298.15 K (kcal/mol): -1348.9786876241
Atomization enthalpy at 298.15 K (kcal/mol): -1355.496623607
Atomization free energy at 298.15 K (kcal/mol): -1261.5233858031