Molecule SMILES: C#CCN=c1[nH]cno1
Rotational constants A, B, C (GHz): 4.2024, 1.00832, 0.91715
Dipole moment mu (Debye): 3.7751
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1246.116
Zero-point vibrational energy (Hartree): 0.100123
Internal energy at 0 K (Hartree): -432.808543
Internal energy at 298.15 K (Hartree): -432.800308
Enthalpy at 298.15 K (Hartree): -432.799364
Free energy at 298.15 K (Hartree): -432.842579
Heat capacity at 298.15 K (cal/mol K): 29.528
Atomization energy at 0 K (kcal/mol): -1416.385704404
Atomization energy at 298.15 K (kcal/mol): -1423.66104375
Atomization enthalpy at 298.15 K (kcal/mol): -1431.364971743
Atomization free energy at 298.15 K (kcal/mol): -1320.991786224