Molecule SMILES: CC(O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.83532, 1.90394, 1.3328
Dipole moment mu (Debye): 2.7014
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 950.2089
Zero-point vibrational energy (Hartree): 0.140025
Internal energy at 0 K (Hartree): -363.798313
Internal energy at 298.15 K (Hartree): -363.789515
Enthalpy at 298.15 K (Hartree): -363.788571
Free energy at 298.15 K (Hartree): -363.831183
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -1610.6800610561
Atomization energy at 298.15 K (kcal/mol): -1620.268398576
Atomization enthalpy at 298.15 K (kcal/mol): -1629.751942093
Atomization free energy at 298.15 K (kcal/mol): -1497.555876081