Molecule SMILES: C#Cc1cnc([nH]1)C=O
Rotational constants A, B, C (GHz): 6.49944, 0.90019, 0.79068
Dipole moment mu (Debye): 5.512
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1327.1187
Zero-point vibrational energy (Hartree): 0.089331
Internal energy at 0 K (Hartree): -415.62417
Internal energy at 298.15 K (Hartree): -415.616472
Enthalpy at 298.15 K (Hartree): -415.615528
Free energy at 298.15 K (Hartree): -415.656628
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1449.636778805
Atomization energy at 298.15 K (kcal/mol): -1456.3611652491
Atomization enthalpy at 298.15 K (kcal/mol): -1463.472097237
Atomization free energy at 298.15 K (kcal/mol): -1360.246239228