Molecule SMILES: CC(O)C1CCCC1
Rotational constants A, B, C (GHz): 3.67025, 1.37387, 1.08621
Dipole moment mu (Debye): 1.4481
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1155.8204
Zero-point vibrational energy (Hartree): 0.201179
Internal energy at 0 K (Hartree): -350.226462
Internal energy at 298.15 K (Hartree): -350.217633
Enthalpy at 298.15 K (Hartree): -350.216689
Free energy at 298.15 K (Hartree): -350.260529
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -2027.2663434131
Atomization energy at 298.15 K (kcal/mol): -2041.278619383
Atomization enthalpy at 298.15 K (kcal/mol): -2053.727142925
Atomization free energy at 298.15 K (kcal/mol): -1881.7739892