Molecule SMILES: OCC1CC1C1CCO1
Rotational constants A, B, C (GHz): 3.42448, 0.96841, 0.86185
Dipole moment mu (Debye): 2.0693
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1409.385
Zero-point vibrational energy (Hartree): 0.182299
Internal energy at 0 K (Hartree): -424.182655
Internal energy at 298.15 K (Hartree): -424.173231
Enthalpy at 298.15 K (Hartree): -424.172286
Free energy at 298.15 K (Hartree): -424.217815
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1959.5957728531
Atomization energy at 298.15 K (kcal/mol): -1972.346128224
Atomization enthalpy at 298.15 K (kcal/mol): -1984.200400743
Atomization free energy at 298.15 K (kcal/mol): -1818.7771056721