Molecule SMILES: CC(C)C(CO)OC=O
Rotational constants A, B, C (GHz): 1.99525, 1.15808, 0.82006
Dipole moment mu (Debye): 3.1737
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1449.8648
Zero-point vibrational energy (Hartree): 0.179609
Internal energy at 0 K (Hartree): -461.38886
Internal energy at 298.15 K (Hartree): -461.378125
Enthalpy at 298.15 K (Hartree): -461.377181
Free energy at 298.15 K (Hartree): -461.42559
Heat capacity at 298.15 K (cal/mol K): 37.899
Atomization energy at 0 K (kcal/mol): -1952.3154134351
Atomization energy at 298.15 K (kcal/mol): -1964.2424769981
Atomization enthalpy at 298.15 K (kcal/mol): -1976.0973770261
Atomization free energy at 298.15 K (kcal/mol): -1812.2259117121