Molecule SMILES: O=C(C#C)C1OC1C#N
Rotational constants A, B, C (GHz): 3.05113, 1.1247, 1.00404
Dipole moment mu (Debye): 5.921
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): -0.0919
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1161.5136
Zero-point vibrational energy (Hartree): 0.074501
Internal energy at 0 K (Hartree): -435.433168
Internal energy at 298.15 K (Hartree): -435.424725
Enthalpy at 298.15 K (Hartree): -435.423781
Free energy at 298.15 K (Hartree): -435.467381
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1342.0522432821
Atomization energy at 298.15 K (kcal/mol): -1347.4205827771
Atomization enthalpy at 298.15 K (kcal/mol): -1353.93851876
Atomization free energy at 298.15 K (kcal/mol): -1260.500546133