Molecule SMILES: CC(C)OC(=O)CC=O
Rotational constants A, B, C (GHz): 3.86527, 0.7396, 0.678
Dipole moment mu (Debye): 3.2332
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1689.9164
Zero-point vibrational energy (Hartree): 0.155147
Internal energy at 0 K (Hartree): -460.217748
Internal energy at 298.15 K (Hartree): -460.207296
Enthalpy at 298.15 K (Hartree): -460.206352
Free energy at 298.15 K (Hartree): -460.254855
Heat capacity at 298.15 K (cal/mol K): 35.93
Atomization energy at 0 K (kcal/mol): -1845.283713341
Atomization energy at 298.15 K (kcal/mol): -1855.611256463
Atomization enthalpy at 298.15 K (kcal/mol): -1866.280164481
Atomization free energy at 298.15 K (kcal/mol): -1718.8017442831