Molecule SMILES: c1c(c2c([nH]1)CC=C2)O
Rotational constants A, B, C (GHz): 3.23128, 1.58401, 1.06997
Dipole moment mu (Debye): 1.8739
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1064.3719
Zero-point vibrational energy (Hartree): 0.126344
Internal energy at 0 K (Hartree): -400.780833
Internal energy at 298.15 K (Hartree): -400.773335
Enthalpy at 298.15 K (Hartree): -400.77239
Free energy at 298.15 K (Hartree): -400.812442
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1696.205772702
Atomization energy at 298.15 K (kcal/mol): -1705.721946687
Atomization enthalpy at 298.15 K (kcal/mol): -1714.611239181
Atomization free energy at 298.15 K (kcal/mol): -1586.534142245