Molecule SMILES: CC(C)OCC(=O)C=O
Rotational constants A, B, C (GHz): 3.61071, 0.81211, 0.75019
Dipole moment mu (Debye): 1.3584
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0981
HOMO-LUMO gap (Hartree): 0.1457
Electronic spatial extent r2 (Bohr^2): 1564.0838
Zero-point vibrational energy (Hartree): 0.15431
Internal energy at 0 K (Hartree): -460.172624
Internal energy at 298.15 K (Hartree): -460.162135
Enthalpy at 298.15 K (Hartree): -460.161191
Free energy at 298.15 K (Hartree): -460.209298
Heat capacity at 298.15 K (cal/mol K): 36.286
Atomization energy at 0 K (kcal/mol): -1816.9679972251
Atomization energy at 298.15 K (kcal/mol): -1827.272322514
Atomization enthalpy at 298.15 K (kcal/mol): -1837.941230532
Atomization free energy at 298.15 K (kcal/mol): -1690.2143167701