Molecule SMILES: OCC1CCC2(CC2)O1
Rotational constants A, B, C (GHz): 3.02728, 1.16966, 0.96991
Dipole moment mu (Debye): 2.6595
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1284.8386
Zero-point vibrational energy (Hartree): 0.18307
Internal energy at 0 K (Hartree): -424.217869
Internal energy at 298.15 K (Hartree): -424.20913
Enthalpy at 298.15 K (Hartree): -424.208185
Free energy at 298.15 K (Hartree): -424.251827
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -1981.6928747791
Atomization energy at 298.15 K (kcal/mol): -1994.8730738151
Atomization enthalpy at 298.15 K (kcal/mol): -2006.727346334
Atomization free energy at 298.15 K (kcal/mol): -1840.11994178