Molecule SMILES: Cc1cc([nH]c1)CC=O
Rotational constants A, B, C (GHz): 4.88886, 0.87409, 0.79161
Dipole moment mu (Debye): 1.1565
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1452.1944
Zero-point vibrational energy (Hartree): 0.147158
Internal energy at 0 K (Hartree): -402.003189
Internal energy at 298.15 K (Hartree): -401.993993
Enthalpy at 298.15 K (Hartree): -401.993049
Free energy at 298.15 K (Hartree): -402.038779
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1835.3935439921
Atomization energy at 298.15 K (kcal/mol): -1845.621313183
Atomization enthalpy at 298.15 K (kcal/mol): -1855.697225196
Atomization free energy at 298.15 K (kcal/mol): -1714.849065092