Molecule SMILES: O=CC1OCC2CC12
Rotational constants A, B, C (GHz): 3.90795, 1.83729, 1.55956
Dipole moment mu (Debye): 3.7792
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 843.6223
Zero-point vibrational energy (Hartree): 0.130871
Internal energy at 0 K (Hartree): -383.734118
Internal energy at 298.15 K (Hartree): -383.727168
Enthalpy at 298.15 K (Hartree): -383.726224
Free energy at 298.15 K (Hartree): -383.765657
Heat capacity at 298.15 K (cal/mol K): 25.883
Atomization energy at 0 K (kcal/mol): -1582.6680592961
Atomization energy at 298.15 K (kcal/mol): -1592.527480704
Atomization enthalpy at 298.15 K (kcal/mol): -1601.418028216
Atomization free energy at 298.15 K (kcal/mol): -1475.446223975