Molecule SMILES: CC(CO)C1CCCC1
Rotational constants A, B, C (GHz): 3.25412, 0.8909, 0.74017
Dipole moment mu (Debye): 1.3584
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1609.5104
Zero-point vibrational energy (Hartree): 0.229721
Internal energy at 0 K (Hartree): -389.508528
Internal energy at 298.15 K (Hartree): -389.498254
Enthalpy at 298.15 K (Hartree): -389.49731
Free energy at 298.15 K (Hartree): -389.544268
Heat capacity at 298.15 K (cal/mol K): 38.311
Atomization energy at 0 K (kcal/mol): -2300.0746261451
Atomization energy at 298.15 K (kcal/mol): -2315.846437351
Atomization enthalpy at 298.15 K (kcal/mol): -2330.073321399
Atomization free energy at 298.15 K (kcal/mol): -2133.134014312