Molecule SMILES: C#CCn1cnc(n1)O
Rotational constants A, B, C (GHz): 6.36715, 0.92887, 0.8147
Dipole moment mu (Debye): 2.9905
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1306.3232
Zero-point vibrational energy (Hartree): 0.10153
Internal energy at 0 K (Hartree): -432.852773
Internal energy at 298.15 K (Hartree): -432.844755
Enthalpy at 298.15 K (Hartree): -432.843811
Free energy at 298.15 K (Hartree): -432.886426
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1444.140427474
Atomization energy at 298.15 K (kcal/mol): -1451.5519362731
Atomization enthalpy at 298.15 K (kcal/mol): -1459.255864266
Atomization free energy at 298.15 K (kcal/mol): -1348.506173347