Molecule SMILES: OC12CCCC1OCC2
Rotational constants A, B, C (GHz): 2.23483, 1.80954, 1.38042
Dipole moment mu (Debye): 2.1926
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1041.6017
Zero-point vibrational energy (Hartree): 0.184954
Internal energy at 0 K (Hartree): -424.251344
Internal energy at 298.15 K (Hartree): -424.243441
Enthalpy at 298.15 K (Hartree): -424.242497
Free energy at 298.15 K (Hartree): -424.283487
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -2002.6987385541
Atomization energy at 298.15 K (kcal/mol): -2016.4035351141
Atomization enthalpy at 298.15 K (kcal/mol): -2028.258435142
Atomization free energy at 298.15 K (kcal/mol): -1859.98687672