Molecule SMILES: CC1C2(O)C3OC2C13O
Rotational constants A, B, C (GHz): 2.16995, 2.02139, 1.25542
Dipole moment mu (Debye): 4.0606
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1005.8534
Zero-point vibrational energy (Hartree): 0.133024
Internal energy at 0 K (Hartree): -458.859381
Internal energy at 298.15 K (Hartree): -458.85087
Enthalpy at 298.15 K (Hartree): -458.849925
Free energy at 298.15 K (Hartree): -458.891889
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -1620.7478154521
Atomization energy at 298.15 K (kcal/mol): -1630.5162480551
Atomization enthalpy at 298.15 K (kcal/mol): -1639.998536554
Atomization free energy at 298.15 K (kcal/mol): -1504.7508942751