Molecule SMILES: COCC1C(C#C)N1C
Rotational constants A, B, C (GHz): 2.27702, 1.09316, 0.89091
Dipole moment mu (Debye): 1.8574
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1410.0059
Zero-point vibrational energy (Hartree): 0.167675
Internal energy at 0 K (Hartree): -403.062906
Internal energy at 298.15 K (Hartree): -403.052536
Enthalpy at 298.15 K (Hartree): -403.051592
Free energy at 298.15 K (Hartree): -403.098847
Heat capacity at 298.15 K (cal/mol K): 36.838
Atomization energy at 0 K (kcal/mol): -1872.5238790311
Atomization energy at 298.15 K (kcal/mol): -1883.792058144
Atomization enthalpy at 298.15 K (kcal/mol): -1895.053962167
Atomization free energy at 298.15 K (kcal/mol): -1738.8286940181