Molecule SMILES: c1c2c(c([nH]1)O)CC=C2
Rotational constants A, B, C (GHz): 3.31788, 1.57066, 1.07306
Dipole moment mu (Debye): 1.0759
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.1745
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1059.316
Zero-point vibrational energy (Hartree): 0.126601
Internal energy at 0 K (Hartree): -400.787818
Internal energy at 298.15 K (Hartree): -400.780395
Enthalpy at 298.15 K (Hartree): -400.77945
Free energy at 298.15 K (Hartree): -400.819317
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -1700.5889230671
Atomization energy at 298.15 K (kcal/mol): -1710.152160227
Atomization enthalpy at 298.15 K (kcal/mol): -1719.041452721
Atomization free energy at 298.15 K (kcal/mol): -1590.84826662