Molecule SMILES: CC(C)OC(C=O)C=O
Rotational constants A, B, C (GHz): 2.40575, 1.04614, 0.83377
Dipole moment mu (Debye): 2.432
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1430.9836
Zero-point vibrational energy (Hartree): 0.153662
Internal energy at 0 K (Hartree): -460.172392
Internal energy at 298.15 K (Hartree): -460.161814
Enthalpy at 298.15 K (Hartree): -460.16087
Free energy at 298.15 K (Hartree): -460.209026
Heat capacity at 298.15 K (cal/mol K): 36.44
Atomization energy at 0 K (kcal/mol): -1816.8224151371
Atomization energy at 298.15 K (kcal/mol): -1827.070892125
Atomization enthalpy at 298.15 K (kcal/mol): -1837.739800143
Atomization free energy at 298.15 K (kcal/mol): -1690.0436343221