Molecule SMILES: C#Cc1cncc(=O)o1
Rotational constants A, B, C (GHz): 3.51553, 1.32169, 0.96056
Dipole moment mu (Debye): 3.3653
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0979
HOMO-LUMO gap (Hartree): 0.1526
Electronic spatial extent r2 (Bohr^2): 1110.35
Zero-point vibrational energy (Hartree): 0.077043
Internal energy at 0 K (Hartree): -435.492426
Internal energy at 298.15 K (Hartree): -435.485199
Enthalpy at 298.15 K (Hartree): -435.484254
Free energy at 298.15 K (Hartree): -435.524381
Heat capacity at 298.15 K (cal/mol K): 26.773
Atomization energy at 0 K (kcal/mol): -1379.2371716041
Atomization energy at 298.15 K (kcal/mol): -1385.368562043
Atomization enthalpy at 298.15 K (kcal/mol): -1391.885870517
Atomization free energy at 298.15 K (kcal/mol): -1296.268559133