Molecule SMILES: O=C1CC2C1C21COC1
Rotational constants A, B, C (GHz): 3.84246, 1.14344, 1.09791
Dipole moment mu (Debye): 2.7819
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1136.0522
Zero-point vibrational energy (Hartree): 0.135698
Internal energy at 0 K (Hartree): -421.785615
Internal energy at 298.15 K (Hartree): -421.778008
Enthalpy at 298.15 K (Hartree): -421.777064
Free energy at 298.15 K (Hartree): -421.818185
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1711.1348393211
Atomization energy at 298.15 K (kcal/mol): -1721.471167569
Atomization enthalpy at 298.15 K (kcal/mol): -1730.954083577
Atomization free energy at 298.15 K (kcal/mol): -1595.4328473741