Molecule SMILES: CC12CC(C1)C1COC21
Rotational constants A, B, C (GHz): 2.75346, 1.80998, 1.41771
Dipole moment mu (Debye): 1.6594
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1002.2681
Zero-point vibrational energy (Hartree): 0.185112
Internal energy at 0 K (Hartree): -387.065143
Internal energy at 298.15 K (Hartree): -387.057884
Enthalpy at 298.15 K (Hartree): -387.05694
Free energy at 298.15 K (Hartree): -387.096299
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -2022.531788008
Atomization energy at 298.15 K (kcal/mol): -2036.6413278731
Atomization enthalpy at 298.15 K (kcal/mol): -2048.496227901
Atomization free energy at 298.15 K (kcal/mol): -1879.4565984631