Molecule SMILES: COc1c(ocn1)C#C
Rotational constants A, B, C (GHz): 2.52698, 1.50377, 0.9484
Dipole moment mu (Debye): 0.8872
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1167.6234
Zero-point vibrational energy (Hartree): 0.100033
Internal energy at 0 K (Hartree): -436.674827
Internal energy at 298.15 K (Hartree): -436.666563
Enthalpy at 298.15 K (Hartree): -436.665619
Free energy at 298.15 K (Hartree): -436.708162
Heat capacity at 298.15 K (cal/mol K): 29.495
Atomization energy at 0 K (kcal/mol): -1493.3528207991
Atomization energy at 298.15 K (kcal/mol): -1500.610589893
Atomization enthalpy at 298.15 K (kcal/mol): -1508.314517886
Atomization free energy at 298.15 K (kcal/mol): -1397.8792089761