Molecule SMILES: Cn1cc(nc1O)C#C
Rotational constants A, B, C (GHz): 4.03697, 1.10997, 0.87542
Dipole moment mu (Debye): 3.2307
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1258.9755
Zero-point vibrational energy (Hartree): 0.11219
Internal energy at 0 K (Hartree): -416.819954
Internal energy at 298.15 K (Hartree): -416.811223
Enthalpy at 298.15 K (Hartree): -416.810278
Free energy at 298.15 K (Hartree): -416.854349
Heat capacity at 298.15 K (cal/mol K): 31.577
Atomization energy at 0 K (kcal/mol): -1572.150380947
Atomization energy at 298.15 K (kcal/mol): -1580.003656082
Atomization enthalpy at 298.15 K (kcal/mol): -1588.299952571
Atomization free energy at 298.15 K (kcal/mol): -1470.604364531