Molecule SMILES: CCC(CC)OCC=O
Rotational constants A, B, C (GHz): 1.80707, 0.99263, 0.68097
Dipole moment mu (Debye): 2.9991
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1704.5313
Zero-point vibrational energy (Hartree): 0.201186
Internal energy at 0 K (Hartree): -425.434176
Internal energy at 298.15 K (Hartree): -425.422496
Enthalpy at 298.15 K (Hartree): -425.421552
Free energy at 298.15 K (Hartree): -425.473989
Heat capacity at 298.15 K (cal/mol K): 39.702
Atomization energy at 0 K (kcal/mol): -2117.0848441281
Atomization energy at 298.15 K (kcal/mol): -2130.1966446831
Atomization enthalpy at 298.15 K (kcal/mol): -2143.2375367211
Atomization free energy at 298.15 K (kcal/mol): -1965.8150145521