Molecule SMILES: C1CCCC2OC2CC1
Rotational constants A, B, C (GHz): 2.16708, 1.65005, 1.12488
Dipole moment mu (Debye): 1.8614
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1177.4356
Zero-point vibrational energy (Hartree): 0.208917
Internal energy at 0 K (Hartree): -388.286507
Internal energy at 298.15 K (Hartree): -388.278249
Enthalpy at 298.15 K (Hartree): -388.277305
Free energy at 298.15 K (Hartree): -388.319077
Heat capacity at 298.15 K (cal/mol K): 33.313
Atomization energy at 0 K (kcal/mol): -2161.09707037
Atomization energy at 298.15 K (kcal/mol): -2176.3568342321
Atomization enthalpy at 298.15 K (kcal/mol): -2189.39772627
Atomization free energy at 298.15 K (kcal/mol): -2005.5382167791