Molecule SMILES: CC1C2OCCC(=O)C12
Rotational constants A, B, C (GHz): 2.15727, 1.74502, 1.28187
Dipole moment mu (Debye): 2.06
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1062.252
Zero-point vibrational energy (Hartree): 0.159959
Internal energy at 0 K (Hartree): -423.03692
Internal energy at 298.15 K (Hartree): -423.028751
Enthalpy at 298.15 K (Hartree): -423.027807
Free energy at 298.15 K (Hartree): -423.069714
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1868.4883686521
Atomization energy at 298.15 K (kcal/mol): -1880.24914233
Atomization enthalpy at 298.15 K (kcal/mol): -1890.918050348
Atomization free energy at 298.15 K (kcal/mol): -1739.555976949