Molecule SMILES: CC(=O)CCCOC
Rotational constants A, B, C (GHz): 7.40837, 0.67265, 0.62866
Dipole moment mu (Debye): 3.5344
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1784.954
Zero-point vibrational energy (Hartree): 0.173409
Internal energy at 0 K (Hartree): -386.155353
Internal energy at 298.15 K (Hartree): -386.144985
Enthalpy at 298.15 K (Hartree): -386.14404
Free energy at 298.15 K (Hartree): -386.192475
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -1846.311573083
Atomization energy at 298.15 K (kcal/mol): -1857.5803797051
Atomization enthalpy at 298.15 K (kcal/mol): -1868.842283728
Atomization free energy at 298.15 K (kcal/mol): -1715.851196965