Molecule SMILES: CCC1(CO)OC1(C)C
Rotational constants A, B, C (GHz): 1.84528, 1.46183, 1.01831
Dipole moment mu (Debye): 2.2363
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1315.8119
Zero-point vibrational energy (Hartree): 0.202553
Internal energy at 0 K (Hartree): -425.418841
Internal energy at 298.15 K (Hartree): -425.407886
Enthalpy at 298.15 K (Hartree): -425.406942
Free energy at 298.15 K (Hartree): -425.454554
Heat capacity at 298.15 K (cal/mol K): 40.449
Atomization energy at 0 K (kcal/mol): -2107.461993613
Atomization energy at 298.15 K (kcal/mol): -2121.0287381931
Atomization enthalpy at 298.15 K (kcal/mol): -2134.0696302311
Atomization free energy at 298.15 K (kcal/mol): -1953.619377137