Molecule SMILES: COCC1CC1OC=O
Rotational constants A, B, C (GHz): 3.32386, 0.74137, 0.65417
Dipole moment mu (Debye): 2.927
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1715.6068
Zero-point vibrational energy (Hartree): 0.156579
Internal energy at 0 K (Hartree): -460.150392
Internal energy at 298.15 K (Hartree): -460.140421
Enthalpy at 298.15 K (Hartree): -460.139477
Free energy at 298.15 K (Hartree): -460.186962
Heat capacity at 298.15 K (cal/mol K): 34.018
Atomization energy at 0 K (kcal/mol): -1803.0172171371
Atomization energy at 298.15 K (kcal/mol): -1813.646592088
Atomization enthalpy at 298.15 K (kcal/mol): -1824.315500106
Atomization free energy at 298.15 K (kcal/mol): -1676.1982757461