Molecule SMILES: O=C1CC2(CC2)C2OC12
Rotational constants A, B, C (GHz): 3.03577, 1.47331, 1.16689
Dipole moment mu (Debye): 3.0832
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1060.7368
Zero-point vibrational energy (Hartree): 0.136078
Internal energy at 0 K (Hartree): -421.819026
Internal energy at 298.15 K (Hartree): -421.811616
Enthalpy at 298.15 K (Hartree): -421.810672
Free energy at 298.15 K (Hartree): -421.851009
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1732.1005425201
Atomization energy at 298.15 K (kcal/mol): -1742.5604900411
Atomization enthalpy at 298.15 K (kcal/mol): -1752.043406049
Atomization free energy at 298.15 K (kcal/mol): -1616.0302027901