Molecule SMILES: C1C2CC=CC=CC1O2
Rotational constants A, B, C (GHz): 2.24141, 2.11241, 1.31224
Dipole moment mu (Debye): 1.6353
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1008.6897
Zero-point vibrational energy (Hartree): 0.162179
Internal energy at 0 K (Hartree): -385.878398
Internal energy at 298.15 K (Hartree): -385.871146
Enthalpy at 298.15 K (Hartree): -385.870201
Free energy at 298.15 K (Hartree): -385.909987
Heat capacity at 298.15 K (cal/mol K): 29.215
Atomization energy at 0 K (kcal/mol): -1905.6902397171
Atomization energy at 298.15 K (kcal/mol): -1918.0270666571
Atomization enthalpy at 298.15 K (kcal/mol): -1928.695347166
Atomization free energy at 298.15 K (kcal/mol): -1776.2577233411