Molecule SMILES: OC1CCC2OCC2C1
Rotational constants A, B, C (GHz): 2.96405, 1.31941, 1.0531
Dipole moment mu (Debye): 1.8324
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1185.7826
Zero-point vibrational energy (Hartree): 0.184878
Internal energy at 0 K (Hartree): -424.221882
Internal energy at 298.15 K (Hartree): -424.213764
Enthalpy at 298.15 K (Hartree): -424.21282
Free energy at 298.15 K (Hartree): -424.254517
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1984.2110683961
Atomization energy at 298.15 K (kcal/mol): -1997.7809505211
Atomization enthalpy at 298.15 K (kcal/mol): -2009.6358505491
Atomization free energy at 298.15 K (kcal/mol): -1841.80794099