Molecule SMILES: Cc1c(n[nH]c1O)C#C
Rotational constants A, B, C (GHz): 3.30072, 1.29214, 0.93403
Dipole moment mu (Debye): 3.2421
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1179.5411
Zero-point vibrational energy (Hartree): 0.111661
Internal energy at 0 K (Hartree): -416.800221
Internal energy at 298.15 K (Hartree): -416.791234
Enthalpy at 298.15 K (Hartree): -416.790289
Free energy at 298.15 K (Hartree): -416.83443
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1559.76774585
Atomization energy at 298.15 K (kcal/mol): -1567.460378681
Atomization enthalpy at 298.15 K (kcal/mol): -1575.75667517
Atomization free energy at 298.15 K (kcal/mol): -1458.10501276