Molecule SMILES: C#CCc1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.49984, 1.17837, 0.88632
Dipole moment mu (Debye): 3.1289
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1210.5678
Zero-point vibrational energy (Hartree): 0.100931
Internal energy at 0 K (Hartree): -432.830702
Internal energy at 298.15 K (Hartree): -432.822513
Enthalpy at 298.15 K (Hartree): -432.821569
Free energy at 298.15 K (Hartree): -432.86492
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1430.290676335
Atomization energy at 298.15 K (kcal/mol): -1437.5948810951
Atomization enthalpy at 298.15 K (kcal/mol): -1445.298809088
Atomization free energy at 298.15 K (kcal/mol): -1335.0109647931