Molecule SMILES: CC1COC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.30861, 1.87401, 1.28376
Dipole moment mu (Debye): 1.3519
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1049.9682
Zero-point vibrational energy (Hartree): 0.18353
Internal energy at 0 K (Hartree): -424.217582
Internal energy at 298.15 K (Hartree): -424.209392
Enthalpy at 298.15 K (Hartree): -424.208448
Free energy at 298.15 K (Hartree): -424.249561
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1981.5127796961
Atomization energy at 298.15 K (kcal/mol): -1995.037481173
Atomization enthalpy at 298.15 K (kcal/mol): -2006.892381201
Atomization free energy at 298.15 K (kcal/mol): -1838.6980063861