Molecule SMILES: c1c2c(c([nH]1)O)C=CC2
Rotational constants A, B, C (GHz): 3.33558, 1.55896, 1.06939
Dipole moment mu (Debye): 0.8568
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1064.7334
Zero-point vibrational energy (Hartree): 0.126507
Internal energy at 0 K (Hartree): -400.787274
Internal energy at 298.15 K (Hartree): -400.779826
Enthalpy at 298.15 K (Hartree): -400.778882
Free energy at 298.15 K (Hartree): -400.818798
Heat capacity at 298.15 K (cal/mol K): 29.423
Atomization energy at 0 K (kcal/mol): -1700.2475581711
Atomization energy at 298.15 K (kcal/mol): -1709.7951076061
Atomization enthalpy at 298.15 K (kcal/mol): -1718.685027609
Atomization free energy at 298.15 K (kcal/mol): -1590.5225894491