Molecule SMILES: c1c(c2c([nH]1)C=CC2)O
Rotational constants A, B, C (GHz): 3.22495, 1.59263, 1.07317
Dipole moment mu (Debye): 1.3808
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.1715
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1059.2777
Zero-point vibrational energy (Hartree): 0.126387
Internal energy at 0 K (Hartree): -400.78321
Internal energy at 298.15 K (Hartree): -400.775742
Enthalpy at 298.15 K (Hartree): -400.774798
Free energy at 298.15 K (Hartree): -400.814753
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1697.697361595
Atomization energy at 298.15 K (kcal/mol): -1707.23236085
Atomization enthalpy at 298.15 K (kcal/mol): -1716.122280853
Atomization free energy at 298.15 K (kcal/mol): -1587.984315544