Molecule SMILES: c1cc(ccc(=O)c1)O
Rotational constants A, B, C (GHz): 3.47007, 1.25936, 0.92401
Dipole moment mu (Debye): 5.2584
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1177.3752
Zero-point vibrational energy (Hartree): 0.114614
Internal energy at 0 K (Hartree): -420.676633
Internal energy at 298.15 K (Hartree): -420.669323
Enthalpy at 298.15 K (Hartree): -420.668378
Free energy at 298.15 K (Hartree): -420.708631
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1643.0902733971
Atomization energy at 298.15 K (kcal/mol): -1651.8358663301
Atomization enthalpy at 298.15 K (kcal/mol): -1660.132162819
Atomization free energy at 298.15 K (kcal/mol): -1540.4003080741