Molecule SMILES: CCn1ccc(=O)nn1
Rotational constants A, B, C (GHz): 4.54419, 1.05603, 0.9288
Dipole moment mu (Debye): 7.4009
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1253.2368
Zero-point vibrational energy (Hartree): 0.124457
Internal energy at 0 K (Hartree): -434.062139
Internal energy at 298.15 K (Hartree): -434.053988
Enthalpy at 298.15 K (Hartree): -434.053044
Free energy at 298.15 K (Hartree): -434.095858
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1575.176856854
Atomization energy at 298.15 K (kcal/mol): -1584.2820124441
Atomization enthalpy at 298.15 K (kcal/mol): -1593.171932447
Atomization free energy at 298.15 K (kcal/mol): -1466.2130565491