Molecule SMILES: OC1C2CC11OC(=O)C21
Rotational constants A, B, C (GHz): 3.54533, 1.37634, 1.26495
Dipole moment mu (Debye): 3.0097
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 994.4932
Zero-point vibrational energy (Hartree): 0.112007
Internal energy at 0 K (Hartree): -457.651191
Internal energy at 298.15 K (Hartree): -457.644203
Enthalpy at 298.15 K (Hartree): -457.643259
Free energy at 298.15 K (Hartree): -457.682417
Heat capacity at 298.15 K (cal/mol K): 27.884
Atomization energy at 0 K (kcal/mol): -1490.4493366561
Atomization energy at 298.15 K (kcal/mol): -1499.3963599781
Atomization enthalpy at 298.15 K (kcal/mol): -1507.6932839761
Atomization free energy at 298.15 K (kcal/mol): -1387.0189107131