Molecule SMILES: O=C1CC2CC2C2OC12
Rotational constants A, B, C (GHz): 2.83945, 1.72565, 1.28139
Dipole moment mu (Debye): 2.8311
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 984.2724
Zero-point vibrational energy (Hartree): 0.13754
Internal energy at 0 K (Hartree): -421.822295
Internal energy at 298.15 K (Hartree): -421.815261
Enthalpy at 298.15 K (Hartree): -421.814317
Free energy at 298.15 K (Hartree): -421.853746
Heat capacity at 298.15 K (cal/mol K): 28.108
Atomization energy at 0 K (kcal/mol): -1734.1518694411
Atomization energy at 298.15 K (kcal/mol): -1744.8477603461
Atomization enthalpy at 298.15 K (kcal/mol): -1754.330676354
Atomization free energy at 298.15 K (kcal/mol): -1617.7476949231