Molecule SMILES: O=C1CC2OC2C11CC1
Rotational constants A, B, C (GHz): 2.55181, 1.82801, 1.26675
Dipole moment mu (Debye): 2.7218
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 998.5763
Zero-point vibrational energy (Hartree): 0.13615
Internal energy at 0 K (Hartree): -421.82902
Internal energy at 298.15 K (Hartree): -421.821588
Enthalpy at 298.15 K (Hartree): -421.820644
Free energy at 298.15 K (Hartree): -421.861034
Heat capacity at 298.15 K (cal/mol K): 29.038
Atomization energy at 0 K (kcal/mol): -1738.3718674661
Atomization energy at 298.15 K (kcal/mol): -1748.818009789
Atomization enthalpy at 298.15 K (kcal/mol): -1758.300925797
Atomization free energy at 298.15 K (kcal/mol): -1622.3209805151