Molecule SMILES: C#Cc1c[nH]cc1CO
Rotational constants A, B, C (GHz): 2.17115, 1.50548, 0.89396
Dipole moment mu (Debye): 1.3422
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1234.4289
Zero-point vibrational energy (Hartree): 0.124018
Internal energy at 0 K (Hartree): -400.748641
Internal energy at 298.15 K (Hartree): -400.739772
Enthalpy at 298.15 K (Hartree): -400.738828
Free energy at 298.15 K (Hartree): -400.782857
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1676.005002974
Atomization energy at 298.15 K (kcal/mol): -1684.66086212
Atomization enthalpy at 298.15 K (kcal/mol): -1693.550782123
Atomization free energy at 298.15 K (kcal/mol): -1567.96928848