Molecule SMILES: COCC(C)(OC)C=O
Rotational constants A, B, C (GHz): 2.48088, 1.06152, 0.91247
Dipole moment mu (Debye): 2.4267
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1408.0818
Zero-point vibrational energy (Hartree): 0.17749
Internal energy at 0 K (Hartree): -461.346761
Internal energy at 298.15 K (Hartree): -461.335467
Enthalpy at 298.15 K (Hartree): -461.334523
Free energy at 298.15 K (Hartree): -461.383742
Heat capacity at 298.15 K (cal/mol K): 38.793
Atomization energy at 0 K (kcal/mol): -1925.8979120441
Atomization energy at 298.15 K (kcal/mol): -1937.4741980761
Atomization enthalpy at 298.15 K (kcal/mol): -1949.329098104
Atomization free energy at 298.15 K (kcal/mol): -1785.9659150801