Molecule SMILES: C#Cc1cnno1
Rotational constants A, B, C (GHz): 10.2986, 2.00602, 1.67898
Dipole moment mu (Debye): 3.7751
Isotropic polarizability alpha (Bohr^3): 55.07
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 657.2493
Zero-point vibrational energy (Hartree): 0.05461
Internal energy at 0 K (Hartree): -338.17596
Internal energy at 298.15 K (Hartree): -338.170482
Enthalpy at 298.15 K (Hartree): -338.169538
Free energy at 298.15 K (Hartree): -338.205178
Heat capacity at 298.15 K (cal/mol K): 19.651
Atomization energy at 0 K (kcal/mol): -976.419691725
Atomization energy at 298.15 K (kcal/mol): -980.981682155
Atomization enthalpy at 298.15 K (kcal/mol): -985.721885141
Atomization free energy at 298.15 K (kcal/mol): -916.62122157