Molecule SMILES: C#Cc1c(cncn1)O
Rotational constants A, B, C (GHz): 3.19403, 1.54859, 1.04294
Dipole moment mu (Debye): 2.8473
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1045.4086
Zero-point vibrational energy (Hartree): 0.090222
Internal energy at 0 K (Hartree): -415.627095
Internal energy at 298.15 K (Hartree): -415.619866
Enthalpy at 298.15 K (Hartree): -415.618922
Free energy at 298.15 K (Hartree): -415.658762
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1451.47224263
Atomization energy at 298.15 K (kcal/mol): -1458.490930795
Atomization enthalpy at 298.15 K (kcal/mol): -1465.601862783
Atomization free energy at 298.15 K (kcal/mol): -1361.5853434341