Molecule SMILES: CC1C2C3OC1COC23
Rotational constants A, B, C (GHz): 2.824, 1.76141, 1.60288
Dipole moment mu (Debye): 1.3322
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 939.4558
Zero-point vibrational energy (Hartree): 0.161762
Internal energy at 0 K (Hartree): -423.014981
Internal energy at 298.15 K (Hartree): -423.007914
Enthalpy at 298.15 K (Hartree): -423.006969
Free energy at 298.15 K (Hartree): -423.0462
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1854.721448701
Atomization energy at 298.15 K (kcal/mol): -1867.1737372971
Atomization enthalpy at 298.15 K (kcal/mol): -1877.8420178061
Atomization free energy at 298.15 K (kcal/mol): -1724.800730323