Molecule SMILES: CC1OC2CCCC1O2
Rotational constants A, B, C (GHz): 2.40125, 1.75082, 1.56645
Dipole moment mu (Debye): 1.4825
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1001.7748
Zero-point vibrational energy (Hartree): 0.185594
Internal energy at 0 K (Hartree): -424.254553
Internal energy at 298.15 K (Hartree): -424.246951
Enthalpy at 298.15 K (Hartree): -424.246007
Free energy at 298.15 K (Hartree): -424.286149
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -2004.7124149351
Atomization energy at 298.15 K (kcal/mol): -2018.6060917041
Atomization enthalpy at 298.15 K (kcal/mol): -2030.460991732
Atomization free energy at 298.15 K (kcal/mol): -1861.6573056781