Molecule SMILES: CCC(=O)n1nccn1
Rotational constants A, B, C (GHz): 4.51899, 1.09493, 0.89095
Dipole moment mu (Debye): 2.9675
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1269.3991
Zero-point vibrational energy (Hartree): 0.124813
Internal energy at 0 K (Hartree): -434.098632
Internal energy at 298.15 K (Hartree): -434.090395
Enthalpy at 298.15 K (Hartree): -434.089451
Free energy at 298.15 K (Hartree): -434.132434
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1598.076542791
Atomization energy at 298.15 K (kcal/mol): -1607.127732607
Atomization enthalpy at 298.15 K (kcal/mol): -1616.01765261
Atomization free energy at 298.15 K (kcal/mol): -1489.164825733