Molecule SMILES: C(C#Cc1n[nH]nn1)O
Rotational constants A, B, C (GHz): 7.55618, 0.65785, 0.60746
Dipole moment mu (Debye): 1.4509
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1701.0437
Zero-point vibrational energy (Hartree): 0.089839
Internal energy at 0 K (Hartree): -448.865813
Internal energy at 298.15 K (Hartree): -448.857581
Enthalpy at 298.15 K (Hartree): -448.856637
Free energy at 298.15 K (Hartree): -448.900969
Heat capacity at 298.15 K (cal/mol K): 27.661
Atomization energy at 0 K (kcal/mol): -1303.71897349
Atomization energy at 298.15 K (kcal/mol): -1310.10701511
Atomization enthalpy at 298.15 K (kcal/mol): -1317.217947098
Atomization free energy at 298.15 K (kcal/mol): -1215.405239357