Molecule SMILES: Cc1[nH]c(c(n1)O)C#C
Rotational constants A, B, C (GHz): 2.94151, 1.29416, 0.90381
Dipole moment mu (Debye): 2.8694
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1232.6588
Zero-point vibrational energy (Hartree): 0.111897
Internal energy at 0 K (Hartree): -416.8313
Internal energy at 298.15 K (Hartree): -416.822425
Enthalpy at 298.15 K (Hartree): -416.82148
Free energy at 298.15 K (Hartree): -416.865716
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1579.270098061
Atomization energy at 298.15 K (kcal/mol): -1587.0330119
Atomization enthalpy at 298.15 K (kcal/mol): -1595.329308389
Atomization free energy at 298.15 K (kcal/mol): -1477.737259334