Molecule SMILES: Cc1c(oc(n1)O)C#C
Rotational constants A, B, C (GHz): 2.83782, 1.35998, 0.92464
Dipole moment mu (Debye): 1.9344
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1185.4497
Zero-point vibrational energy (Hartree): 0.099529
Internal energy at 0 K (Hartree): -436.699784
Internal energy at 298.15 K (Hartree): -436.691421
Enthalpy at 298.15 K (Hartree): -436.690477
Free energy at 298.15 K (Hartree): -436.732664
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1509.0135629121
Atomization energy at 298.15 K (kcal/mol): -1516.209208615
Atomization enthalpy at 298.15 K (kcal/mol): -1523.913136608
Atomization free energy at 298.15 K (kcal/mol): -1413.254434494