Molecule SMILES: CC(O)C12CC(C1)C2O
Rotational constants A, B, C (GHz): 2.50095, 1.34354, 1.1725
Dipole moment mu (Debye): 0.0981
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1175.1135
Zero-point vibrational energy (Hartree): 0.181512
Internal energy at 0 K (Hartree): -424.173991
Internal energy at 298.15 K (Hartree): -424.164694
Enthalpy at 298.15 K (Hartree): -424.16375
Free energy at 298.15 K (Hartree): -424.207913
Heat capacity at 298.15 K (cal/mol K): 35.73
Atomization energy at 0 K (kcal/mol): -1954.1590348771
Atomization energy at 298.15 K (kcal/mol): -1966.9890838911
Atomization enthalpy at 298.15 K (kcal/mol): -1978.843983919
Atomization free energy at 298.15 K (kcal/mol): -1812.563511554