Molecule SMILES: CCC1(CO)CCCO1
Rotational constants A, B, C (GHz): 1.80495, 1.59805, 1.16489
Dipole moment mu (Debye): 2.6342
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1223.2859
Zero-point vibrational energy (Hartree): 0.206165
Internal energy at 0 K (Hartree): -425.440495
Internal energy at 298.15 K (Hartree): -425.430877
Enthalpy at 298.15 K (Hartree): -425.429933
Free energy at 298.15 K (Hartree): -425.474797
Heat capacity at 298.15 K (cal/mol K): 36.621
Atomization energy at 0 K (kcal/mol): -2121.0500734991
Atomization energy at 298.15 K (kcal/mol): -2135.455797612
Atomization enthalpy at 298.15 K (kcal/mol): -2148.49668965
Atomization free energy at 298.15 K (kcal/mol): -1966.3220418241