Molecule SMILES: OC1C2CCCC1C2O
Rotational constants A, B, C (GHz): 2.16466, 1.63189, 1.39682
Dipole moment mu (Debye): 2.5111
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1063.1372
Zero-point vibrational energy (Hartree): 0.184884
Internal energy at 0 K (Hartree): -424.219104
Internal energy at 298.15 K (Hartree): -424.21087
Enthalpy at 298.15 K (Hartree): -424.209926
Free energy at 298.15 K (Hartree): -424.251211
Heat capacity at 298.15 K (cal/mol K): 33.329
Atomization energy at 0 K (kcal/mol): -1982.4678483941
Atomization energy at 298.15 K (kcal/mol): -1995.964939475
Atomization enthalpy at 298.15 K (kcal/mol): -2007.819839503
Atomization free energy at 298.15 K (kcal/mol): -1839.7333962361