Molecule SMILES: C#CCc1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 6.10227, 0.93142, 0.81209
Dipole moment mu (Debye): 3.2299
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1309.9901
Zero-point vibrational energy (Hartree): 0.101627
Internal energy at 0 K (Hartree): -432.864404
Internal energy at 298.15 K (Hartree): -432.85636
Enthalpy at 298.15 K (Hartree): -432.855416
Free energy at 298.15 K (Hartree): -432.897719
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1451.438984653
Atomization energy at 298.15 K (kcal/mol): -1458.834178218
Atomization enthalpy at 298.15 K (kcal/mol): -1466.538106211
Atomization free energy at 298.15 K (kcal/mol): -1355.592632484