Molecule SMILES: CC(O)C12CC1(C)OC2
Rotational constants A, B, C (GHz): 2.5907, 1.25437, 1.17523
Dipole moment mu (Debye): 2.982
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1204.8937
Zero-point vibrational energy (Hartree): 0.180127
Internal energy at 0 K (Hartree): -424.189673
Internal energy at 298.15 K (Hartree): -424.179937
Enthalpy at 298.15 K (Hartree): -424.178993
Free energy at 298.15 K (Hartree): -424.224144
Heat capacity at 298.15 K (cal/mol K): 36.57
Atomization energy at 0 K (kcal/mol): -1963.9996310151
Atomization energy at 298.15 K (kcal/mol): -1976.554203578
Atomization enthalpy at 298.15 K (kcal/mol): -1988.409103606
Atomization free energy at 298.15 K (kcal/mol): -1822.7486101331