Molecule SMILES: O=CC1CC11OC2CC12
Rotational constants A, B, C (GHz): 3.38117, 1.16635, 1.0609
Dipole moment mu (Debye): 4.2335
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1167.0588
Zero-point vibrational energy (Hartree): 0.134267
Internal energy at 0 K (Hartree): -421.771393
Internal energy at 298.15 K (Hartree): -421.763529
Enthalpy at 298.15 K (Hartree): -421.762585
Free energy at 298.15 K (Hartree): -421.80413
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1702.210406323
Atomization energy at 298.15 K (kcal/mol): -1712.3854647581
Atomization enthalpy at 298.15 K (kcal/mol): -1721.868380766
Atomization free energy at 298.15 K (kcal/mol): -1586.6132083791