Molecule SMILES: CC1(CO1)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.37269, 1.56906, 1.16278
Dipole moment mu (Debye): 2.7778
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1105.822
Zero-point vibrational energy (Hartree): 0.144968
Internal energy at 0 K (Hartree): -401.859978
Internal energy at 298.15 K (Hartree): -401.850931
Enthalpy at 298.15 K (Hartree): -401.849987
Free energy at 298.15 K (Hartree): -401.893802
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -1745.5273525931
Atomization energy at 298.15 K (kcal/mol): -1755.848620625
Atomization enthalpy at 298.15 K (kcal/mol): -1765.924532638
Atomization free energy at 298.15 K (kcal/mol): -1623.874692799