Molecule SMILES: CC1C(O)C11COC1
Rotational constants A, B, C (GHz): 3.28253, 1.59862, 1.43624
Dipole moment mu (Debye): 3.1277
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 957.2667
Zero-point vibrational energy (Hartree): 0.152825
Internal energy at 0 K (Hartree): -384.893947
Internal energy at 298.15 K (Hartree): -384.885675
Enthalpy at 298.15 K (Hartree): -384.884731
Free energy at 298.15 K (Hartree): -384.926518
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1682.6195753431
Atomization energy at 298.15 K (kcal/mol): -1693.426535341
Atomization enthalpy at 298.15 K (kcal/mol): -1703.503074863
Atomization free energy at 298.15 K (kcal/mol): -1562.674367538