Molecule SMILES: CC(=O)Cc1cc[nH]c1
Rotational constants A, B, C (GHz): 3.57762, 1.00837, 0.92067
Dipole moment mu (Debye): 3.1544
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1309.9872
Zero-point vibrational energy (Hartree): 0.147702
Internal energy at 0 K (Hartree): -402.00756
Internal energy at 298.15 K (Hartree): -401.998617
Enthalpy at 298.15 K (Hartree): -401.997673
Free energy at 298.15 K (Hartree): -402.043147
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -1838.1363858311
Atomization energy at 298.15 K (kcal/mol): -1848.5229147991
Atomization enthalpy at 298.15 K (kcal/mol): -1858.598826812
Atomization free energy at 298.15 K (kcal/mol): -1717.590024404