Molecule SMILES: CCC(=O)n1cccn1
Rotational constants A, B, C (GHz): 4.44745, 1.07906, 0.87765
Dipole moment mu (Debye): 1.3364
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1299.1428
Zero-point vibrational energy (Hartree): 0.136698
Internal energy at 0 K (Hartree): -418.064557
Internal energy at 298.15 K (Hartree): -418.0562
Enthalpy at 298.15 K (Hartree): -418.055255
Free energy at 298.15 K (Hartree): -418.098351
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1725.29834496
Atomization energy at 298.15 K (kcal/mol): -1735.163413949
Atomization enthalpy at 298.15 K (kcal/mol): -1744.645702448
Atomization free energy at 298.15 K (kcal/mol): -1610.004233863