Molecule SMILES: CC1(O)C2COC12CO
Rotational constants A, B, C (GHz): 2.16896, 1.66131, 1.24007
Dipole moment mu (Debye): 3.9262
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1086.004
Zero-point vibrational energy (Hartree): 0.156969
Internal energy at 0 K (Hartree): -460.107374
Internal energy at 298.15 K (Hartree): -460.098048
Enthalpy at 298.15 K (Hartree): -460.097104
Free energy at 298.15 K (Hartree): -460.141208
Heat capacity at 298.15 K (cal/mol K): 35.078
Atomization energy at 0 K (kcal/mol): -1776.0230349751
Atomization energy at 298.15 K (kcal/mol): -1787.0571532311
Atomization enthalpy at 298.15 K (kcal/mol): -1797.7260612491
Atomization free energy at 298.15 K (kcal/mol): -1647.4872289601