Molecule SMILES: O=C1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.75832, 2.08292, 1.92251
Dipole moment mu (Debye): 1.5643
Isotropic polarizability alpha (Bohr^3): 59.85
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 706.7825
Zero-point vibrational energy (Hartree): 0.109129
Internal energy at 0 K (Hartree): -382.505011
Internal energy at 298.15 K (Hartree): -382.499573
Enthalpy at 298.15 K (Hartree): -382.498629
Free energy at 298.15 K (Hartree): -382.534435
Heat capacity at 298.15 K (cal/mol K): 22.183
Atomization energy at 0 K (kcal/mol): -1439.2439747471
Atomization energy at 298.15 K (kcal/mol): -1448.2750842751
Atomization enthalpy at 298.15 K (kcal/mol): -1455.979639777
Atomization free energy at 298.15 K (kcal/mol): -1344.065919663