Molecule SMILES: COc1c(non1)OC
Rotational constants A, B, C (GHz): 2.91523, 1.3131, 0.91581
Dipole moment mu (Debye): 2.6982
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1229.6784
Zero-point vibrational energy (Hartree): 0.111376
Internal energy at 0 K (Hartree): -491.020248
Internal energy at 298.15 K (Hartree): -491.011682
Enthalpy at 298.15 K (Hartree): -491.010738
Free energy at 298.15 K (Hartree): -491.053965
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1424.484963067
Atomization energy at 298.15 K (kcal/mol): -1432.440522169
Atomization enthalpy at 298.15 K (kcal/mol): -1440.737446167
Atomization free energy at 298.15 K (kcal/mol): -1322.001448205