Molecule SMILES: Cc1c(c[nH]n1)COC
Rotational constants A, B, C (GHz): 3.23522, 1.01407, 0.78341
Dipole moment mu (Debye): 1.7415
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1457.0768
Zero-point vibrational energy (Hartree): 0.159287
Internal energy at 0 K (Hartree): -419.222632
Internal energy at 298.15 K (Hartree): -419.213099
Enthalpy at 298.15 K (Hartree): -419.212155
Free energy at 298.15 K (Hartree): -419.258326
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1824.149210221
Atomization energy at 298.15 K (kcal/mol): -1835.053434114
Atomization enthalpy at 298.15 K (kcal/mol): -1845.722342132
Atomization free energy at 298.15 K (kcal/mol): -1696.6764044521