Molecule SMILES: CC(O)C1(CN1C)C#C
Rotational constants A, B, C (GHz): 1.89147, 1.52221, 1.18135
Dipole moment mu (Debye): 1.3018
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1190.4355
Zero-point vibrational energy (Hartree): 0.167289
Internal energy at 0 K (Hartree): -403.079396
Internal energy at 298.15 K (Hartree): -403.069112
Enthalpy at 298.15 K (Hartree): -403.068168
Free energy at 298.15 K (Hartree): -403.114105
Heat capacity at 298.15 K (cal/mol K): 38.325
Atomization energy at 0 K (kcal/mol): -1882.871502441
Atomization energy at 298.15 K (kcal/mol): -1894.193647328
Atomization enthalpy at 298.15 K (kcal/mol): -1905.455551351
Atomization free energy at 298.15 K (kcal/mol): -1748.40322634