Molecule SMILES: COC1CC2OC12C
Rotational constants A, B, C (GHz): 3.52853, 1.64609, 1.34569
Dipole moment mu (Debye): 2.5739
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 983.4814
Zero-point vibrational energy (Hartree): 0.15175
Internal energy at 0 K (Hartree): -384.89443
Internal energy at 298.15 K (Hartree): -384.886132
Enthalpy at 298.15 K (Hartree): -384.885188
Free energy at 298.15 K (Hartree): -384.92708
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1682.9226621901
Atomization energy at 298.15 K (kcal/mol): -1693.7133069541
Atomization enthalpy at 298.15 K (kcal/mol): -1703.789846476
Atomization free energy at 298.15 K (kcal/mol): -1563.027027596