Molecule SMILES: C1CC2(C1C2)C1COC1
Rotational constants A, B, C (GHz): 3.95627, 1.0986, 1.02436
Dipole moment mu (Debye): 1.8362
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1245.9772
Zero-point vibrational energy (Hartree): 0.183826
Internal energy at 0 K (Hartree): -387.035431
Internal energy at 298.15 K (Hartree): -387.027237
Enthalpy at 298.15 K (Hartree): -387.026293
Free energy at 298.15 K (Hartree): -387.069063
Heat capacity at 298.15 K (cal/mol K): 31.325
Atomization energy at 0 K (kcal/mol): -2003.8872406001
Atomization energy at 298.15 K (kcal/mol): -2017.4100595501
Atomization enthalpy at 298.15 K (kcal/mol): -2029.264959578
Atomization free energy at 298.15 K (kcal/mol): -1862.3657633391