Molecule SMILES: CC12OC1C(C)(C)C2O
Rotational constants A, B, C (GHz): 2.3664, 1.44731, 1.3077
Dipole moment mu (Debye): 1.9152
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1134.9663
Zero-point vibrational energy (Hartree): 0.179718
Internal energy at 0 K (Hartree): -424.204118
Internal energy at 298.15 K (Hartree): -424.194423
Enthalpy at 298.15 K (Hartree): -424.193479
Free energy at 298.15 K (Hartree): -424.23774
Heat capacity at 298.15 K (cal/mol K): 37.221
Atomization energy at 0 K (kcal/mol): -1973.0639985201
Atomization energy at 298.15 K (kcal/mol): -1985.6442989521
Atomization enthalpy at 298.15 K (kcal/mol): -1997.49919898
Atomization free energy at 298.15 K (kcal/mol): -1831.280222497