Molecule SMILES: COc1conc1OC
Rotational constants A, B, C (GHz): 2.75936, 1.3242, 0.90507
Dipole moment mu (Debye): 2.2819
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1254.3947
Zero-point vibrational energy (Hartree): 0.123379
Internal energy at 0 K (Hartree): -474.987192
Internal energy at 298.15 K (Hartree): -474.978535
Enthalpy at 298.15 K (Hartree): -474.977591
Free energy at 298.15 K (Hartree): -475.020961
Heat capacity at 298.15 K (cal/mol K): 30.62
Atomization energy at 0 K (kcal/mol): -1552.346196907
Atomization energy at 298.15 K (kcal/mol): -1561.133832943
Atomization enthalpy at 298.15 K (kcal/mol): -1570.023752946
Atomization free energy at 298.15 K (kcal/mol): -1443.517938546