Molecule SMILES: Cc1cc([nH]c1CO)C
Rotational constants A, B, C (GHz): 2.1093, 1.38181, 0.86111
Dipole moment mu (Debye): 1.8972
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1373.6656
Zero-point vibrational energy (Hartree): 0.170229
Internal energy at 0 K (Hartree): -403.194078
Internal energy at 298.15 K (Hartree): -403.184011
Enthalpy at 298.15 K (Hartree): -403.183066
Free energy at 298.15 K (Hartree): -403.229459
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -1954.8354895791
Atomization energy at 298.15 K (kcal/mol): -1966.2938039191
Atomization enthalpy at 298.15 K (kcal/mol): -1977.555080433
Atomization free energy at 298.15 K (kcal/mol): -1820.7888995261