Molecule SMILES: CC(CO)C1(CN1)C#C
Rotational constants A, B, C (GHz): 1.87192, 1.39045, 1.2017
Dipole moment mu (Debye): 1.9121
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1204.7676
Zero-point vibrational energy (Hartree): 0.168244
Internal energy at 0 K (Hartree): -403.082282
Internal energy at 298.15 K (Hartree): -403.071957
Enthalpy at 298.15 K (Hartree): -403.071012
Free energy at 298.15 K (Hartree): -403.117482
Heat capacity at 298.15 K (cal/mol K): 37.831
Atomization energy at 0 K (kcal/mol): -1884.6824934151
Atomization energy at 298.15 K (kcal/mol): -1895.978910433
Atomization enthalpy at 298.15 K (kcal/mol): -1907.240186947
Atomization free energy at 298.15 K (kcal/mol): -1750.522324233