Molecule SMILES: COc1c(n[nH]n1)OC
Rotational constants A, B, C (GHz): 2.9548, 1.30539, 0.91587
Dipole moment mu (Debye): 0.8096
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1242.9496
Zero-point vibrational energy (Hartree): 0.124111
Internal energy at 0 K (Hartree): -471.184357
Internal energy at 298.15 K (Hartree): -471.175081
Enthalpy at 298.15 K (Hartree): -471.174137
Free energy at 298.15 K (Hartree): -471.219365
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1515.193899053
Atomization energy at 298.15 K (kcal/mol): -1523.592479509
Atomization enthalpy at 298.15 K (kcal/mol): -1532.482399512
Atomization free energy at 298.15 K (kcal/mol): -1406.782934177