Molecule SMILES: CCC(CO)C1CCO1
Rotational constants A, B, C (GHz): 2.13552, 1.19759, 0.83997
Dipole moment mu (Debye): 3.4212
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1452.0021
Zero-point vibrational energy (Hartree): 0.205414
Internal energy at 0 K (Hartree): -425.409872
Internal energy at 298.15 K (Hartree): -425.399765
Enthalpy at 298.15 K (Hartree): -425.398821
Free energy at 298.15 K (Hartree): -425.445613
Heat capacity at 298.15 K (cal/mol K): 36.822
Atomization energy at 0 K (kcal/mol): -2101.8338653921
Atomization energy at 298.15 K (kcal/mol): -2115.932737604
Atomization enthalpy at 298.15 K (kcal/mol): -2128.973629642
Atomization free energy at 298.15 K (kcal/mol): -1948.008819168