Molecule SMILES: OCC12CC(C1)CCC2
Rotational constants A, B, C (GHz): 2.94222, 1.31932, 1.13944
Dipole moment mu (Debye): 1.21
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1187.7304
Zero-point vibrational energy (Hartree): 0.208526
Internal energy at 0 K (Hartree): -388.290794
Internal energy at 298.15 K (Hartree): -388.28238
Enthalpy at 298.15 K (Hartree): -388.281436
Free energy at 298.15 K (Hartree): -388.3234
Heat capacity at 298.15 K (cal/mol K): 33.994
Atomization energy at 0 K (kcal/mol): -2163.7872014531
Atomization energy at 298.15 K (kcal/mol): -2178.949073911
Atomization enthalpy at 298.15 K (kcal/mol): -2191.989965949
Atomization free energy at 298.15 K (kcal/mol): -2008.2509381861