Molecule SMILES: CC1OC11CCCC1C
Rotational constants A, B, C (GHz): 2.3316, 1.41044, 1.05671
Dipole moment mu (Debye): 1.7199
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1264.9839
Zero-point vibrational energy (Hartree): 0.205699
Internal energy at 0 K (Hartree): -388.302356
Internal energy at 298.15 K (Hartree): -388.293031
Enthalpy at 298.15 K (Hartree): -388.292087
Free energy at 298.15 K (Hartree): -388.336498
Heat capacity at 298.15 K (cal/mol K): 36.022
Atomization energy at 0 K (kcal/mol): -2171.042460511
Atomization energy at 298.15 K (kcal/mol): -2185.63267227
Atomization enthalpy at 298.15 K (kcal/mol): -2198.673564308
Atomization free energy at 298.15 K (kcal/mol): -2016.470051068