Molecule SMILES: c1c[nH]c2c1occ2
Rotational constants A, B, C (GHz): 5.32847, 2.21799, 1.5661
Dipole moment mu (Debye): 2.4236
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 744.2894
Zero-point vibrational energy (Hartree): 0.099139
Internal energy at 0 K (Hartree): -361.498103
Internal energy at 298.15 K (Hartree): -361.492469
Enthalpy at 298.15 K (Hartree): -361.491524
Free energy at 298.15 K (Hartree): -361.527511
Heat capacity at 298.15 K (cal/mol K): 22.717
Atomization energy at 0 K (kcal/mol): -1422.980823994
Atomization energy at 298.15 K (kcal/mol): -1431.0003890141
Atomization enthalpy at 298.15 K (kcal/mol): -1438.111321002
Atomization free energy at 298.15 K (kcal/mol): -1334.426126405