Molecule SMILES: C#Cc1cn[nH]c1O
Rotational constants A, B, C (GHz): 3.81669, 1.91206, 1.27388
Dipole moment mu (Debye): 2.2514
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 866.2556
Zero-point vibrational energy (Hartree): 0.084672
Internal energy at 0 K (Hartree): -377.511131
Internal energy at 298.15 K (Hartree): -377.504186
Enthalpy at 298.15 K (Hartree): -377.503242
Free energy at 298.15 K (Hartree): -377.542109
Heat capacity at 298.15 K (cal/mol K): 26.097
Atomization energy at 0 K (kcal/mol): -1282.551839902
Atomization energy at 298.15 K (kcal/mol): -1288.85956037
Atomization enthalpy at 298.15 K (kcal/mol): -1295.378123862
Atomization free energy at 298.15 K (kcal/mol): -1201.3597054101