Molecule SMILES: COC(C)C(O)CC=O
Rotational constants A, B, C (GHz): 2.95915, 0.80874, 0.73455
Dipole moment mu (Debye): 4.3559
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1620.1257
Zero-point vibrational energy (Hartree): 0.17847
Internal energy at 0 K (Hartree): -461.362699
Internal energy at 298.15 K (Hartree): -461.351655
Enthalpy at 298.15 K (Hartree): -461.350711
Free energy at 298.15 K (Hartree): -461.399866
Heat capacity at 298.15 K (cal/mol K): 38.391
Atomization energy at 0 K (kcal/mol): -1935.8991504861
Atomization energy at 298.15 K (kcal/mol): -1947.632313768
Atomization enthalpy at 298.15 K (kcal/mol): -1959.487213796
Atomization free energy at 298.15 K (kcal/mol): -1796.083870196