Molecule SMILES: Cn1c(noc1=O)C#C
Rotational constants A, B, C (GHz): 3.49347, 1.37812, 0.99449
Dipole moment mu (Debye): 5.6129
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1090.3293
Zero-point vibrational energy (Hartree): 0.088139
Internal energy at 0 K (Hartree): -452.730988
Internal energy at 298.15 K (Hartree): -452.722843
Enthalpy at 298.15 K (Hartree): -452.721899
Free energy at 298.15 K (Hartree): -452.764156
Heat capacity at 298.15 K (cal/mol K): 28.749
Atomization energy at 0 K (kcal/mol): -1379.9901824041
Atomization energy at 298.15 K (kcal/mol): -1386.433444816
Atomization enthalpy at 298.15 K (kcal/mol): -1393.544376804
Atomization free energy at 298.15 K (kcal/mol): -1290.789150545