Molecule SMILES: CC1(C)C2OC(C=O)C12
Rotational constants A, B, C (GHz): 3.03964, 1.30291, 1.13213
Dipole moment mu (Debye): 3.7114
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1147.3126
Zero-point vibrational energy (Hartree): 0.156588
Internal energy at 0 K (Hartree): -422.98904
Internal energy at 298.15 K (Hartree): -422.980145
Enthalpy at 298.15 K (Hartree): -422.979201
Free energy at 298.15 K (Hartree): -423.022306
Heat capacity at 298.15 K (cal/mol K): 33.502
Atomization energy at 0 K (kcal/mol): -1838.4432377321
Atomization energy at 298.15 K (kcal/mol): -1849.748439876
Atomization enthalpy at 298.15 K (kcal/mol): -1860.417347894
Atomization free energy at 298.15 K (kcal/mol): -1709.807030277