Molecule SMILES: C#Cc1c(cc[nH]1)CO
Rotational constants A, B, C (GHz): 2.14002, 1.52349, 0.91467
Dipole moment mu (Debye): 1.3324
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1224.1815
Zero-point vibrational energy (Hartree): 0.124121
Internal energy at 0 K (Hartree): -400.749113
Internal energy at 298.15 K (Hartree): -400.740334
Enthalpy at 298.15 K (Hartree): -400.73939
Free energy at 298.15 K (Hartree): -400.783119
Heat capacity at 298.15 K (cal/mol K): 32.452
Atomization energy at 0 K (kcal/mol): -1676.301187222
Atomization energy at 298.15 K (kcal/mol): -1685.0135221781
Atomization enthalpy at 298.15 K (kcal/mol): -1693.903442181
Atomization free energy at 298.15 K (kcal/mol): -1568.133695838