Molecule SMILES: C1CC1C1OC2CC1C2
Rotational constants A, B, C (GHz): 3.87884, 1.23264, 1.21763
Dipole moment mu (Debye): 1.5219
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1134.7193
Zero-point vibrational energy (Hartree): 0.18497
Internal energy at 0 K (Hartree): -387.053325
Internal energy at 298.15 K (Hartree): -387.045883
Enthalpy at 298.15 K (Hartree): -387.044939
Free energy at 298.15 K (Hartree): -387.085291
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -2015.115886646
Atomization energy at 298.15 K (kcal/mol): -2029.1105923641
Atomization enthalpy at 298.15 K (kcal/mol): -2040.965492392
Atomization free energy at 298.15 K (kcal/mol): -1872.548979391