Molecule SMILES: c1cc(oc1)C2COC2
Rotational constants A, B, C (GHz): 4.82503, 1.02971, 0.96834
Dipole moment mu (Debye): 2.1443
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1229.7991
Zero-point vibrational energy (Hartree): 0.137668
Internal energy at 0 K (Hartree): -421.829487
Internal energy at 298.15 K (Hartree): -421.82197
Enthalpy at 298.15 K (Hartree): -421.821026
Free energy at 298.15 K (Hartree): -421.862514
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1738.664914169
Atomization energy at 298.15 K (kcal/mol): -1749.0577182271
Atomization enthalpy at 298.15 K (kcal/mol): -1758.540634235
Atomization free energy at 298.15 K (kcal/mol): -1623.249693835