Molecule SMILES: c1c2c([nH]c1O)C=CC2
Rotational constants A, B, C (GHz): 4.9942, 1.22408, 0.98909
Dipole moment mu (Debye): 1.1272
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.1602
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1136.681
Zero-point vibrational energy (Hartree): 0.126182
Internal energy at 0 K (Hartree): -400.787173
Internal energy at 298.15 K (Hartree): -400.779708
Enthalpy at 298.15 K (Hartree): -400.778764
Free energy at 298.15 K (Hartree): -400.818688
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1700.184179762
Atomization energy at 298.15 K (kcal/mol): -1709.721061544
Atomization enthalpy at 298.15 K (kcal/mol): -1718.610981547
Atomization free energy at 298.15 K (kcal/mol): -1590.453563459