Molecule SMILES: COC(C=O)(C#C)C#N
Rotational constants A, B, C (GHz): 1.78798, 1.43965, 1.39523
Dipole moment mu (Debye): 3.9002
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1081.2651
Zero-point vibrational energy (Hartree): 0.095723
Internal energy at 0 K (Hartree): -436.633825
Internal energy at 298.15 K (Hartree): -436.623968
Enthalpy at 298.15 K (Hartree): -436.623024
Free energy at 298.15 K (Hartree): -436.668989
Heat capacity at 298.15 K (cal/mol K): 33.491
Atomization energy at 0 K (kcal/mol): -1467.6236967811
Atomization energy at 298.15 K (kcal/mol): -1473.881844038
Atomization enthalpy at 298.15 K (kcal/mol): -1481.585772031
Atomization free energy at 298.15 K (kcal/mol): -1373.2977989191