Molecule SMILES: C#CCc1ncno1
Rotational constants A, B, C (GHz): 6.0197, 1.3638, 1.21665
Dipole moment mu (Debye): 1.5738
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 940.8601
Zero-point vibrational energy (Hartree): 0.083719
Internal energy at 0 K (Hartree): -377.485798
Internal energy at 298.15 K (Hartree): -377.478915
Enthalpy at 298.15 K (Hartree): -377.477971
Free energy at 298.15 K (Hartree): -377.518127
Heat capacity at 298.15 K (cal/mol K): 24.148
Atomization energy at 0 K (kcal/mol): -1266.655154405
Atomization energy at 298.15 K (kcal/mol): -1273.001780431
Atomization enthalpy at 298.15 K (kcal/mol): -1279.5203439231
Atomization free energy at 298.15 K (kcal/mol): -1186.310784572