Molecule SMILES: COC1C=CC2OCC12
Rotational constants A, B, C (GHz): 3.33736, 1.313, 1.07384
Dipole moment mu (Debye): 2.5551
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1158.8662
Zero-point vibrational energy (Hartree): 0.160106
Internal energy at 0 K (Hartree): -422.998462
Internal energy at 298.15 K (Hartree): -422.990348
Enthalpy at 298.15 K (Hartree): -422.989404
Free energy at 298.15 K (Hartree): -423.031569
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1844.3556275301
Atomization energy at 298.15 K (kcal/mol): -1856.150914203
Atomization enthalpy at 298.15 K (kcal/mol): -1866.819822221
Atomization free energy at 298.15 K (kcal/mol): -1715.6196461441