Molecule SMILES: CC#Cc1cc([nH]c1)O
Rotational constants A, B, C (GHz): 6.41682, 0.71697, 0.64752
Dipole moment mu (Debye): 1.2474
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1678.3499
Zero-point vibrational energy (Hartree): 0.123807
Internal energy at 0 K (Hartree): -400.765196
Internal energy at 298.15 K (Hartree): -400.75593
Enthalpy at 298.15 K (Hartree): -400.754986
Free energy at 298.15 K (Hartree): -400.80086
Heat capacity at 298.15 K (cal/mol K): 33.02
Atomization energy at 0 K (kcal/mol): -1686.393414469
Atomization energy at 298.15 K (kcal/mol): -1694.800152542
Atomization enthalpy at 298.15 K (kcal/mol): -1703.690072545
Atomization free energy at 298.15 K (kcal/mol): -1579.2663330071