Molecule SMILES: CC(=O)n1cccc1
Rotational constants A, B, C (GHz): 4.82139, 1.6812, 1.2563
Dipole moment mu (Debye): 2.4727
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 924.7204
Zero-point vibrational energy (Hartree): 0.119911
Internal energy at 0 K (Hartree): -362.730084
Internal energy at 298.15 K (Hartree): -362.722988
Enthalpy at 298.15 K (Hartree): -362.722044
Free energy at 298.15 K (Hartree): -362.761523
Heat capacity at 298.15 K (cal/mol K): 26.48
Atomization energy at 0 K (kcal/mol): -1568.208369409
Atomization energy at 298.15 K (kcal/mol): -1577.087621759
Atomization enthalpy at 298.15 K (kcal/mol): -1585.385173266
Atomization free energy at 298.15 K (kcal/mol): -1467.557180827