Molecule SMILES: CC12OC(=O)C3C1CC23
Rotational constants A, B, C (GHz): 3.10564, 1.73765, 1.29397
Dipole moment mu (Debye): 4.459
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 976.2357
Zero-point vibrational energy (Hartree): 0.137203
Internal energy at 0 K (Hartree): -421.828825
Internal energy at 298.15 K (Hartree): -421.821912
Enthalpy at 298.15 K (Hartree): -421.820968
Free energy at 298.15 K (Hartree): -421.859871
Heat capacity at 298.15 K (cal/mol K): 28.017
Atomization energy at 0 K (kcal/mol): -1738.2495032111
Atomization energy at 298.15 K (kcal/mol): -1749.021322705
Atomization enthalpy at 298.15 K (kcal/mol): -1758.504238713
Atomization free energy at 298.15 K (kcal/mol): -1621.5911875481