Molecule SMILES: CC12OC1C(=O)C1CC21
Rotational constants A, B, C (GHz): 2.71803, 1.67994, 1.29393
Dipole moment mu (Debye): 3.4646
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1008.2131
Zero-point vibrational energy (Hartree): 0.135858
Internal energy at 0 K (Hartree): -421.821766
Internal energy at 298.15 K (Hartree): -421.814251
Enthalpy at 298.15 K (Hartree): -421.813306
Free energy at 298.15 K (Hartree): -421.853486
Heat capacity at 298.15 K (cal/mol K): 29.711
Atomization energy at 0 K (kcal/mol): -1733.8199171801
Atomization energy at 298.15 K (kcal/mol): -1744.213976256
Atomization enthalpy at 298.15 K (kcal/mol): -1753.696264755
Atomization free energy at 298.15 K (kcal/mol): -1617.584542583