Molecule SMILES: Cc1c2c(c[nH]1)OCC2
Rotational constants A, B, C (GHz): 3.16823, 1.5077, 1.04474
Dipole moment mu (Debye): 2.2118
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1132.9529
Zero-point vibrational energy (Hartree): 0.149591
Internal energy at 0 K (Hartree): -401.983592
Internal energy at 298.15 K (Hartree): -401.975379
Enthalpy at 298.15 K (Hartree): -401.974434
Free energy at 298.15 K (Hartree): -402.016666
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1823.0962501191
Atomization energy at 298.15 K (kcal/mol): -1833.940860657
Atomization enthalpy at 298.15 K (kcal/mol): -1844.016145161
Atomization free energy at 298.15 K (kcal/mol): -1700.972958575