Molecule SMILES: C#Cc1cc([nH]c1)CO
Rotational constants A, B, C (GHz): 6.34056, 0.8377, 0.75335
Dipole moment mu (Debye): 3.4179
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1447.3194
Zero-point vibrational energy (Hartree): 0.124313
Internal energy at 0 K (Hartree): -400.750929
Internal energy at 298.15 K (Hartree): -400.742264
Enthalpy at 298.15 K (Hartree): -400.74132
Free energy at 298.15 K (Hartree): -400.784463
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1677.4407435661
Atomization energy at 298.15 K (kcal/mol): -1686.224614548
Atomization enthalpy at 298.15 K (kcal/mol): -1695.114534551
Atomization free energy at 298.15 K (kcal/mol): -1568.9770679341