Molecule SMILES: COC12CCCC1C2C
Rotational constants A, B, C (GHz): 2.3422, 1.39854, 1.18293
Dipole moment mu (Debye): 1.0453
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1213.8703
Zero-point vibrational energy (Hartree): 0.205844
Internal energy at 0 K (Hartree): -388.284386
Internal energy at 298.15 K (Hartree): -388.274777
Enthalpy at 298.15 K (Hartree): -388.273833
Free energy at 298.15 K (Hartree): -388.318743
Heat capacity at 298.15 K (cal/mol K): 36.015
Atomization energy at 0 K (kcal/mol): -2159.766123781
Atomization energy at 298.15 K (kcal/mol): -2174.1781229841
Atomization enthalpy at 298.15 K (kcal/mol): -2187.219015022
Atomization free energy at 298.15 K (kcal/mol): -2005.328628773