Molecule SMILES: CC1OC2CC1CC2O
Rotational constants A, B, C (GHz): 3.01108, 1.38237, 1.32284
Dipole moment mu (Debye): 2.1155
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1084.1881
Zero-point vibrational energy (Hartree): 0.184443
Internal energy at 0 K (Hartree): -424.241795
Internal energy at 298.15 K (Hartree): -424.233733
Enthalpy at 298.15 K (Hartree): -424.232789
Free energy at 298.15 K (Hartree): -424.273982
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1996.7066551131
Atomization energy at 298.15 K (kcal/mol): -2010.3116777421
Atomization enthalpy at 298.15 K (kcal/mol): -2022.16657777
Atomization free energy at 298.15 K (kcal/mol): -1854.022403675