Molecule SMILES: CC#Cc1c(nno1)C
Rotational constants A, B, C (GHz): 3.4998, 0.98121, 0.77374
Dipole moment mu (Debye): 4.9862
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1431.6266
Zero-point vibrational energy (Hartree): 0.110557
Internal energy at 0 K (Hartree): -416.777777
Internal energy at 298.15 K (Hartree): -416.768691
Enthalpy at 298.15 K (Hartree): -416.767747
Free energy at 298.15 K (Hartree): -416.813896
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1545.6839338541
Atomization energy at 298.15 K (kcal/mol): -1553.3144432941
Atomization enthalpy at 298.15 K (kcal/mol): -1561.611367292
Atomization free energy at 298.15 K (kcal/mol): -1445.2197429541