Molecule SMILES: CCCCCOC1CC1
Rotational constants A, B, C (GHz): 7.4607, 0.44773, 0.43959
Dipole moment mu (Debye): 0.9328
Isotropic polarizability alpha (Bohr^3): 91.55
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 2598.4486
Zero-point vibrational energy (Hartree): 0.227077
Internal energy at 0 K (Hartree): -389.476499
Internal energy at 298.15 K (Hartree): -389.465437
Enthalpy at 298.15 K (Hartree): -389.464493
Free energy at 298.15 K (Hartree): -389.514251
Heat capacity at 298.15 K (cal/mol K): 39.359
Atomization energy at 0 K (kcal/mol): -2279.976140384
Atomization energy at 298.15 K (kcal/mol): -2295.2534744981
Atomization enthalpy at 298.15 K (kcal/mol): -2309.480358546
Atomization free energy at 298.15 K (kcal/mol): -2114.2980766591