Molecule SMILES: CC(C)OC(=O)C=O
Rotational constants A, B, C (GHz): 3.51058, 1.28576, 1.08357
Dipole moment mu (Debye): 2.0644
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1121.5814
Zero-point vibrational energy (Hartree): 0.127115
Internal energy at 0 K (Hartree): -420.918571
Internal energy at 298.15 K (Hartree): -420.909512
Enthalpy at 298.15 K (Hartree): -420.908568
Free energy at 298.15 K (Hartree): -420.95296
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1561.7381241101
Atomization energy at 298.15 K (kcal/mol): -1570.273501528
Atomization enthalpy at 298.15 K (kcal/mol): -1579.16404904
Atomization free energy at 298.15 K (kcal/mol): -1456.048665767