Molecule SMILES: Cc1cc(no1)C(=O)C
Rotational constants A, B, C (GHz): 4.43757, 1.02694, 0.84263
Dipole moment mu (Debye): 2.2878
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1335.8096
Zero-point vibrational energy (Hartree): 0.122549
Internal energy at 0 K (Hartree): -437.915217
Internal energy at 298.15 K (Hartree): -437.906344
Enthalpy at 298.15 K (Hartree): -437.9054
Free energy at 298.15 K (Hartree): -437.949662
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1643.857089395
Atomization energy at 298.15 K (kcal/mol): -1652.509810996
Atomization enthalpy at 298.15 K (kcal/mol): -1661.399730999
Atomization free energy at 298.15 K (kcal/mol): -1535.7090507901