Molecule SMILES: Cc1c([nH]c(n1)C#C)O
Rotational constants A, B, C (GHz): 3.62962, 1.13253, 0.86785
Dipole moment mu (Debye): 2.967
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1270.7406
Zero-point vibrational energy (Hartree): 0.111347
Internal energy at 0 K (Hartree): -416.818543
Internal energy at 298.15 K (Hartree): -416.809546
Enthalpy at 298.15 K (Hartree): -416.808602
Free energy at 298.15 K (Hartree): -416.852626
Heat capacity at 298.15 K (cal/mol K): 32.568
Atomization energy at 0 K (kcal/mol): -1571.264965748
Atomization energy at 298.15 K (kcal/mol): -1578.951323489
Atomization enthalpy at 298.15 K (kcal/mol): -1587.248247487
Atomization free energy at 298.15 K (kcal/mol): -1469.523166524