Molecule SMILES: CCn1ccc(=O)nc1
Rotational constants A, B, C (GHz): 4.54631, 1.02598, 0.90432
Dipole moment mu (Debye): 8.0261
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1291.1199
Zero-point vibrational energy (Hartree): 0.137719
Internal energy at 0 K (Hartree): -418.066045
Internal energy at 298.15 K (Hartree): -418.05792
Enthalpy at 298.15 K (Hartree): -418.056975
Free energy at 298.15 K (Hartree): -418.099551
Heat capacity at 298.15 K (cal/mol K): 29.858
Atomization energy at 0 K (kcal/mol): -1726.232078352
Atomization energy at 298.15 K (kcal/mol): -1736.2427294291
Atomization enthalpy at 298.15 K (kcal/mol): -1745.725017928
Atomization free energy at 298.15 K (kcal/mol): -1610.7572446631