Molecule SMILES: Cc1ccc(c(=O)o1)O
Rotational constants A, B, C (GHz): 3.27014, 1.40221, 0.9874
Dipole moment mu (Debye): 3.4444
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1136.4347
Zero-point vibrational energy (Hartree): 0.112852
Internal energy at 0 K (Hartree): -457.840191
Internal energy at 298.15 K (Hartree): -457.83245
Enthalpy at 298.15 K (Hartree): -457.831505
Free energy at 298.15 K (Hartree): -457.872358
Heat capacity at 298.15 K (cal/mol K): 29.384
Atomization energy at 0 K (kcal/mol): -1609.0485376561
Atomization energy at 298.15 K (kcal/mol): -1617.523046701
Atomization enthalpy at 298.15 K (kcal/mol): -1625.8193431901
Atomization free energy at 298.15 K (kcal/mol): -1506.2085976821