Molecule SMILES: CCCOC(C)C=O
Rotational constants A, B, C (GHz): 5.86379, 0.78835, 0.72296
Dipole moment mu (Debye): 2.8999
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1585.7926
Zero-point vibrational energy (Hartree): 0.1732
Internal energy at 0 K (Hartree): -386.148934
Internal energy at 298.15 K (Hartree): -386.138739
Enthalpy at 298.15 K (Hartree): -386.137795
Free energy at 298.15 K (Hartree): -386.185145
Heat capacity at 298.15 K (cal/mol K): 34.625
Atomization energy at 0 K (kcal/mol): -1842.2835928121
Atomization energy at 298.15 K (kcal/mol): -1853.660958491
Atomization enthalpy at 298.15 K (kcal/mol): -1864.923490023
Atomization free energy at 298.15 K (kcal/mol): -1711.251555995