Molecule SMILES: CC(=O)n1cccc1O
Rotational constants A, B, C (GHz): 2.75743, 1.65682, 1.04168
Dipole moment mu (Debye): 3.2539
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1092.1811
Zero-point vibrational energy (Hartree): 0.124491
Internal energy at 0 K (Hartree): -437.956007
Internal energy at 298.15 K (Hartree): -437.94805
Enthalpy at 298.15 K (Hartree): -437.947106
Free energy at 298.15 K (Hartree): -437.988552
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1669.453181505
Atomization energy at 298.15 K (kcal/mol): -1678.6807013501
Atomization enthalpy at 298.15 K (kcal/mol): -1687.570621353
Atomization free energy at 298.15 K (kcal/mol): -1560.1128758001