Molecule SMILES: CC(C)C1C2OC(=O)C12
Rotational constants A, B, C (GHz): 2.84748, 1.20064, 1.06566
Dipole moment mu (Debye): 4.0844
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1219.7439
Zero-point vibrational energy (Hartree): 0.158005
Internal energy at 0 K (Hartree): -423.030246
Internal energy at 298.15 K (Hartree): -423.021469
Enthalpy at 298.15 K (Hartree): -423.020525
Free energy at 298.15 K (Hartree): -423.064144
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -1864.300373586
Atomization energy at 298.15 K (kcal/mol): -1875.6796217921
Atomization enthalpy at 298.15 K (kcal/mol): -1886.3485298101
Atomization free energy at 298.15 K (kcal/mol): -1736.0607518191