Molecule SMILES: CC#CC(O)C1CN1
Rotational constants A, B, C (GHz): 4.64767, 1.03192, 0.93297
Dipole moment mu (Debye): 2.8252
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1282.1385
Zero-point vibrational energy (Hartree): 0.140709
Internal energy at 0 K (Hartree): -363.80246
Internal energy at 298.15 K (Hartree): -363.79313
Enthalpy at 298.15 K (Hartree): -363.792186
Free energy at 298.15 K (Hartree): -363.838346
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1613.2823408791
Atomization energy at 298.15 K (kcal/mol): -1622.5368436111
Atomization enthalpy at 298.15 K (kcal/mol): -1632.020387128
Atomization free energy at 298.15 K (kcal/mol): -1502.050723048