Molecule SMILES: Cc1cc(c[nH]1)CC=O
Rotational constants A, B, C (GHz): 4.81948, 0.80642, 0.75268
Dipole moment mu (Debye): 4.1244
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1523.2495
Zero-point vibrational energy (Hartree): 0.146998
Internal energy at 0 K (Hartree): -402.003384
Internal energy at 298.15 K (Hartree): -401.994152
Enthalpy at 298.15 K (Hartree): -401.993208
Free energy at 298.15 K (Hartree): -402.039166
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1835.515908247
Atomization energy at 298.15 K (kcal/mol): -1845.7210871141
Atomization enthalpy at 298.15 K (kcal/mol): -1855.796999127
Atomization free energy at 298.15 K (kcal/mol): -1715.0919110751