Molecule SMILES: OC(C#N)C#CC1CO1
Rotational constants A, B, C (GHz): 4.16003, 0.66635, 0.60579
Dipole moment mu (Debye): 3.5929
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1741.0891
Zero-point vibrational energy (Hartree): 0.098818
Internal energy at 0 K (Hartree): -436.620415
Internal energy at 298.15 K (Hartree): -436.61126
Enthalpy at 298.15 K (Hartree): -436.610316
Free energy at 298.15 K (Hartree): -436.6564
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1459.208801091
Atomization energy at 298.15 K (kcal/mol): -1465.907459666
Atomization enthalpy at 298.15 K (kcal/mol): -1473.611387659
Atomization free energy at 298.15 K (kcal/mol): -1365.398088118