Molecule SMILES: C#Cc1cc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.80596, 1.11516, 0.86508
Dipole moment mu (Debye): 1.6474
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1248.1335
Zero-point vibrational energy (Hartree): 0.099366
Internal energy at 0 K (Hartree): -436.672833
Internal energy at 298.15 K (Hartree): -436.664076
Enthalpy at 298.15 K (Hartree): -436.663132
Free energy at 298.15 K (Hartree): -436.705979
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -1492.1015678531
Atomization energy at 298.15 K (kcal/mol): -1499.04997501
Atomization enthalpy at 298.15 K (kcal/mol): -1506.753903003
Atomization free energy at 298.15 K (kcal/mol): -1396.509356829