Molecule SMILES: Cc1c(onc1O)C#C
Rotational constants A, B, C (GHz): 3.34502, 1.29854, 0.94086
Dipole moment mu (Debye): 2.1365
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1161.4493
Zero-point vibrational energy (Hartree): 0.099369
Internal energy at 0 K (Hartree): -436.658231
Internal energy at 298.15 K (Hartree): -436.649843
Enthalpy at 298.15 K (Hartree): -436.648899
Free energy at 298.15 K (Hartree): -436.691318
Heat capacity at 298.15 K (cal/mol K): 30.652
Atomization energy at 0 K (kcal/mol): -1482.938681435
Atomization energy at 298.15 K (kcal/mol): -1490.118639413
Atomization enthalpy at 298.15 K (kcal/mol): -1497.822567406
Atomization free energy at 298.15 K (kcal/mol): -1387.3094473801