Molecule SMILES: CC#CC1(CN1C)C=O
Rotational constants A, B, C (GHz): 1.90139, 1.29187, 0.8698
Dipole moment mu (Debye): 3.276
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1387.8071
Zero-point vibrational energy (Hartree): 0.143808
Internal energy at 0 K (Hartree): -401.903131
Internal energy at 298.15 K (Hartree): -401.89283
Enthalpy at 298.15 K (Hartree): -401.891886
Free energy at 298.15 K (Hartree): -401.940017
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -1772.60624847
Atomization energy at 298.15 K (kcal/mol): -1782.1406202161
Atomization enthalpy at 298.15 K (kcal/mol): -1792.216532229
Atomization free energy at 298.15 K (kcal/mol): -1652.8750212341