Molecule SMILES: CC#Cc1ncno1
Rotational constants A, B, C (GHz): 9.58189, 1.03884, 0.94275
Dipole moment mu (Debye): 3.0119
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1168.9816
Zero-point vibrational energy (Hartree): 0.083803
Internal energy at 0 K (Hartree): -377.499679
Internal energy at 298.15 K (Hartree): -377.492398
Enthalpy at 298.15 K (Hartree): -377.491454
Free energy at 298.15 K (Hartree): -377.534192
Heat capacity at 298.15 K (cal/mol K): 24.175
Atomization energy at 0 K (kcal/mol): -1275.3656068341
Atomization energy at 298.15 K (kcal/mol): -1281.462484278
Atomization enthalpy at 298.15 K (kcal/mol): -1287.98104777
Atomization free energy at 298.15 K (kcal/mol): -1196.3917166571