Molecule SMILES: Cc1c[nH]c2c1occ2
Rotational constants A, B, C (GHz): 3.20131, 1.67716, 1.10812
Dipole moment mu (Debye): 2.1814
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1049.3575
Zero-point vibrational energy (Hartree): 0.126638
Internal energy at 0 K (Hartree): -400.79211
Internal energy at 298.15 K (Hartree): -400.78465
Enthalpy at 298.15 K (Hartree): -400.783706
Free energy at 298.15 K (Hartree): -400.823874
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1703.282191695
Atomization energy at 298.15 K (kcal/mol): -1712.8222110221
Atomization enthalpy at 298.15 K (kcal/mol): -1721.712131025
Atomization free energy at 298.15 K (kcal/mol): -1593.707825133