Molecule SMILES: CC(CO)C1CCO1
Rotational constants A, B, C (GHz): 3.92829, 1.23773, 1.01598
Dipole moment mu (Debye): 0.9109
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1185.0496
Zero-point vibrational energy (Hartree): 0.17617
Internal energy at 0 K (Hartree): -386.118679
Internal energy at 298.15 K (Hartree): -386.109544
Enthalpy at 298.15 K (Hartree): -386.1086
Free energy at 298.15 K (Hartree): -386.152798
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -1823.298308017
Atomization energy at 298.15 K (kcal/mol): -1835.340833236
Atomization enthalpy at 298.15 K (kcal/mol): -1846.603364768
Atomization free energy at 298.15 K (kcal/mol): -1690.953522372