Molecule SMILES: CCC(=O)CCOC
Rotational constants A, B, C (GHz): 7.68889, 0.73334, 0.6836
Dipole moment mu (Debye): 1.4617
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1680.1526
Zero-point vibrational energy (Hartree): 0.173579
Internal energy at 0 K (Hartree): -386.156382
Internal energy at 298.15 K (Hartree): -386.146039
Enthalpy at 298.15 K (Hartree): -386.145095
Free energy at 298.15 K (Hartree): -386.193304
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -1846.9572798441
Atomization energy at 298.15 K (kcal/mol): -1858.241774191
Atomization enthalpy at 298.15 K (kcal/mol): -1869.5043057231
Atomization free energy at 298.15 K (kcal/mol): -1716.371401926