Molecule SMILES: C#CC1C2NC1C2=O
Rotational constants A, B, C (GHz): 6.92378, 1.36943, 1.32238
Dipole moment mu (Debye): 1.2888
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 898.182
Zero-point vibrational energy (Hartree): 0.095024
Internal energy at 0 K (Hartree): -361.362197
Internal energy at 298.15 K (Hartree): -361.355495
Enthalpy at 298.15 K (Hartree): -361.354551
Free energy at 298.15 K (Hartree): -361.393005
Heat capacity at 298.15 K (cal/mol K): 25.374
Atomization energy at 0 K (kcal/mol): -1337.69858584
Atomization energy at 298.15 K (kcal/mol): -1345.0479712481
Atomization enthalpy at 298.15 K (kcal/mol): -1352.159530745
Atomization free energy at 298.15 K (kcal/mol): -1250.0224008511