Molecule SMILES: CC1=C2COC2CC1O
Rotational constants A, B, C (GHz): 2.74538, 1.44884, 1.04184
Dipole moment mu (Debye): 1.1674
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1161.0757
Zero-point vibrational energy (Hartree): 0.159128
Internal energy at 0 K (Hartree): -422.994105
Internal energy at 298.15 K (Hartree): -422.985624
Enthalpy at 298.15 K (Hartree): -422.984679
Free energy at 298.15 K (Hartree): -423.027159
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1841.6215708171
Atomization energy at 298.15 K (kcal/mol): -1853.186561687
Atomization enthalpy at 298.15 K (kcal/mol): -1863.8548421961
Atomization free energy at 298.15 K (kcal/mol): -1712.852331454