Molecule SMILES: OCC1CCCC1CO
Rotational constants A, B, C (GHz): 2.15871, 1.17163, 0.82837
Dipole moment mu (Debye): 2.331
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1436.1867
Zero-point vibrational energy (Hartree): 0.206426
Internal energy at 0 K (Hartree): -425.427782
Internal energy at 298.15 K (Hartree): -425.417778
Enthalpy at 298.15 K (Hartree): -425.416834
Free energy at 298.15 K (Hartree): -425.463296
Heat capacity at 298.15 K (cal/mol K): 36.984
Atomization energy at 0 K (kcal/mol): -2113.072551582
Atomization energy at 298.15 K (kcal/mol): -2127.236057221
Atomization enthalpy at 298.15 K (kcal/mol): -2140.276949259
Atomization free energy at 298.15 K (kcal/mol): -1959.1050608151