Molecule SMILES: C#CC(=O)n1cnnc1
Rotational constants A, B, C (GHz): 3.75816, 1.30233, 0.96717
Dipole moment mu (Debye): 4.7159
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.095
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1095.2115
Zero-point vibrational energy (Hartree): 0.077653
Internal energy at 0 K (Hartree): -431.655419
Internal energy at 298.15 K (Hartree): -431.648054
Enthalpy at 298.15 K (Hartree): -431.647109
Free energy at 298.15 K (Hartree): -431.687902
Heat capacity at 298.15 K (cal/mol K): 26.257
Atomization energy at 0 K (kcal/mol): -1320.641636202
Atomization energy at 298.15 K (kcal/mol): -1326.68580289
Atomization enthalpy at 298.15 K (kcal/mol): -1333.203111364
Atomization free energy at 298.15 K (kcal/mol): -1237.6441583171