Molecule SMILES: Cc1[nH]c(c(n1)C#C)O
Rotational constants A, B, C (GHz): 3.12319, 1.27031, 0.90814
Dipole moment mu (Debye): 3.2874
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1228.7203
Zero-point vibrational energy (Hartree): 0.111777
Internal energy at 0 K (Hartree): -416.824379
Internal energy at 298.15 K (Hartree): -416.815634
Enthalpy at 298.15 K (Hartree): -416.81469
Free energy at 298.15 K (Hartree): -416.857604
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1574.9271082721
Atomization energy at 298.15 K (kcal/mol): -1582.7715982811
Atomization enthalpy at 298.15 K (kcal/mol): -1591.068522279
Atomization free energy at 298.15 K (kcal/mol): -1472.646906326