Molecule SMILES: O=C1OCC11CC2CC12
Rotational constants A, B, C (GHz): 3.1001, 1.49293, 1.24074
Dipole moment mu (Debye): 4.2052
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1028.4875
Zero-point vibrational energy (Hartree): 0.137024
Internal energy at 0 K (Hartree): -421.818764
Internal energy at 298.15 K (Hartree): -421.81143
Enthalpy at 298.15 K (Hartree): -421.810486
Free energy at 298.15 K (Hartree): -421.850755
Heat capacity at 298.15 K (cal/mol K): 28.295
Atomization energy at 0 K (kcal/mol): -1731.936135162
Atomization energy at 298.15 K (kcal/mol): -1742.443773367
Atomization enthalpy at 298.15 K (kcal/mol): -1751.926689375
Atomization free energy at 298.15 K (kcal/mol): -1615.870815504