Molecule SMILES: C#Cc1ncc(o1)CO
Rotational constants A, B, C (GHz): 6.02347, 0.89043, 0.78561
Dipole moment mu (Debye): 1.8121
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1365.0789
Zero-point vibrational energy (Hartree): 0.100264
Internal energy at 0 K (Hartree): -436.674494
Internal energy at 298.15 K (Hartree): -436.666301
Enthalpy at 298.15 K (Hartree): -436.665356
Free energy at 298.15 K (Hartree): -436.707815
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -1493.143860302
Atomization energy at 298.15 K (kcal/mol): -1500.446182535
Atomization enthalpy at 298.15 K (kcal/mol): -1508.149483019
Atomization free energy at 298.15 K (kcal/mol): -1397.661463353