Molecule SMILES: CC1OC11CC2(CC2)C1
Rotational constants A, B, C (GHz): 3.93094, 0.99196, 0.92559
Dipole moment mu (Debye): 1.7387
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1365.4199
Zero-point vibrational energy (Hartree): 0.181054
Internal energy at 0 K (Hartree): -387.052583
Internal energy at 298.15 K (Hartree): -387.043721
Enthalpy at 298.15 K (Hartree): -387.042777
Free energy at 298.15 K (Hartree): -387.08626
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -2014.6502749681
Atomization energy at 298.15 K (kcal/mol): -2027.753917906
Atomization enthalpy at 298.15 K (kcal/mol): -2039.608817934
Atomization free energy at 298.15 K (kcal/mol): -1873.157035612