Molecule SMILES: CCCCC(O)CCC
Rotational constants A, B, C (GHz): 5.34943, 0.48086, 0.45848
Dipole moment mu (Debye): 1.3286
Isotropic polarizability alpha (Bohr^3): 94.19
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 2549.1692
Zero-point vibrational energy (Hartree): 0.249656
Internal energy at 0 K (Hartree): -390.71021
Internal energy at 298.15 K (Hartree): -390.697999
Enthalpy at 298.15 K (Hartree): -390.697054
Free energy at 298.15 K (Hartree): -390.748769
Heat capacity at 298.15 K (cal/mol K): 43.468
Atomization energy at 0 K (kcal/mol): -2426.2892763691
Atomization energy at 298.15 K (kcal/mol): -2442.6227081301
Atomization enthalpy at 298.15 K (kcal/mol): -2458.034956679
Atomization free energy at 298.15 K (kcal/mol): -2247.746650635