Molecule SMILES: CC(C)(O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 2.75594, 1.35345, 1.33458
Dipole moment mu (Debye): 2.0901
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1108.6939
Zero-point vibrational energy (Hartree): 0.180164
Internal energy at 0 K (Hartree): -424.167637
Internal energy at 298.15 K (Hartree): -424.15845
Enthalpy at 298.15 K (Hartree): -424.157506
Free energy at 298.15 K (Hartree): -424.201038
Heat capacity at 298.15 K (cal/mol K): 36.046
Atomization energy at 0 K (kcal/mol): -1950.1718426911
Atomization energy at 298.15 K (kcal/mol): -1963.0709176951
Atomization enthalpy at 298.15 K (kcal/mol): -1974.925817723
Atomization free energy at 298.15 K (kcal/mol): -1808.249387179