Molecule SMILES: O=C(C#CC#N)C1CO1
Rotational constants A, B, C (GHz): 3.08653, 0.89325, 0.72597
Dipole moment mu (Debye): 3.9019
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): -0.1132
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1439.6249
Zero-point vibrational energy (Hartree): 0.075876
Internal energy at 0 K (Hartree): -435.447239
Internal energy at 298.15 K (Hartree): -435.438904
Enthalpy at 298.15 K (Hartree): -435.43796
Free energy at 298.15 K (Hartree): -435.481502
Heat capacity at 298.15 K (cal/mol K): 28.209
Atomization energy at 0 K (kcal/mol): -1350.8819224211
Atomization energy at 298.15 K (kcal/mol): -1356.318032888
Atomization enthalpy at 298.15 K (kcal/mol): -1362.835968871
Atomization free energy at 298.15 K (kcal/mol): -1269.3616007221