Molecule SMILES: C1C=CC=CC(=O)O1
Rotational constants A, B, C (GHz): 3.73977, 2.0738, 1.43999
Dipole moment mu (Debye): 4.6572
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 828.2158
Zero-point vibrational energy (Hartree): 0.109013
Internal energy at 0 K (Hartree): -382.576487
Internal energy at 298.15 K (Hartree): -382.570051
Enthalpy at 298.15 K (Hartree): -382.569106
Free energy at 298.15 K (Hartree): -382.607137
Heat capacity at 298.15 K (cal/mol K): 24.47
Atomization energy at 0 K (kcal/mol): -1484.095808031
Atomization energy at 298.15 K (kcal/mol): -1492.500663577
Atomization enthalpy at 298.15 K (kcal/mol): -1500.20459157
Atomization free energy at 298.15 K (kcal/mol): -1389.687078981