Molecule SMILES: C#CCc1c(c[nH]n1)O
Rotational constants A, B, C (GHz): 3.35007, 1.29897, 0.98133
Dipole moment mu (Debye): 0.5863
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1142.5599
Zero-point vibrational energy (Hartree): 0.112837
Internal energy at 0 K (Hartree): -416.789191
Internal energy at 298.15 K (Hartree): -416.780975
Enthalpy at 298.15 K (Hartree): -416.780031
Free energy at 298.15 K (Hartree): -416.822165
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1552.84632158
Atomization energy at 298.15 K (kcal/mol): -1561.02276385
Atomization enthalpy at 298.15 K (kcal/mol): -1569.319687848
Atomization free energy at 298.15 K (kcal/mol): -1450.408614875