Molecule SMILES: CC(O)CC#CC1CN1
Rotational constants A, B, C (GHz): 4.67071, 0.57282, 0.54837
Dipole moment mu (Debye): 2.4942
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 2038.5253
Zero-point vibrational energy (Hartree): 0.169365
Internal energy at 0 K (Hartree): -403.093629
Internal energy at 298.15 K (Hartree): -403.083298
Enthalpy at 298.15 K (Hartree): -403.082354
Free energy at 298.15 K (Hartree): -403.13107
Heat capacity at 298.15 K (cal/mol K): 36.591
Atomization energy at 0 K (kcal/mol): -1891.8028380381
Atomization energy at 298.15 K (kcal/mol): -1903.0954900021
Atomization enthalpy at 298.15 K (kcal/mol): -1914.357394025
Atomization free energy at 298.15 K (kcal/mol): -1759.0489165251