Molecule SMILES: C#Cc1coc(c1N)O
Rotational constants A, B, C (GHz): 3.42773, 1.27508, 0.93286
Dipole moment mu (Debye): 0.7536
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1162.3932
Zero-point vibrational energy (Hartree): 0.09972
Internal energy at 0 K (Hartree): -436.671924
Internal energy at 298.15 K (Hartree): -436.663288
Enthalpy at 298.15 K (Hartree): -436.662344
Free energy at 298.15 K (Hartree): -436.70487
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1491.531162172
Atomization energy at 298.15 K (kcal/mol): -1498.555497918
Atomization enthalpy at 298.15 K (kcal/mol): -1506.259425911
Atomization free energy at 298.15 K (kcal/mol): -1395.813449348