Molecule SMILES: CC(C)COC(=O)C=O
Rotational constants A, B, C (GHz): 3.14684, 0.81998, 0.68876
Dipole moment mu (Debye): 1.9463
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1645.9667
Zero-point vibrational energy (Hartree): 0.155591
Internal energy at 0 K (Hartree): -460.203377
Internal energy at 298.15 K (Hartree): -460.192929
Enthalpy at 298.15 K (Hartree): -460.191985
Free energy at 298.15 K (Hartree): -460.240367
Heat capacity at 298.15 K (cal/mol K): 35.734
Atomization energy at 0 K (kcal/mol): -1836.2657815021
Atomization energy at 298.15 K (kcal/mol): -1846.59583466
Atomization enthalpy at 298.15 K (kcal/mol): -1857.264742678
Atomization free energy at 298.15 K (kcal/mol): -1709.710393891