Molecule SMILES: CC(=O)c1cc[nH]n1
Rotational constants A, B, C (GHz): 4.91653, 1.60773, 1.22061
Dipole moment mu (Debye): 4.2601
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 932.0142
Zero-point vibrational energy (Hartree): 0.108474
Internal energy at 0 K (Hartree): -378.76844
Internal energy at 298.15 K (Hartree): -378.761248
Enthalpy at 298.15 K (Hartree): -378.760304
Free energy at 298.15 K (Hartree): -378.800381
Heat capacity at 298.15 K (cal/mol K): 25.777
Atomization energy at 0 K (kcal/mol): -1443.672933269
Atomization energy at 298.15 K (kcal/mol): -1451.602764502
Atomization enthalpy at 298.15 K (kcal/mol): -1459.307320004
Atomization free energy at 298.15 K (kcal/mol): -1349.714128172