Molecule SMILES: CC1CCC11OC2CC12
Rotational constants A, B, C (GHz): 2.97078, 1.4131, 1.26204
Dipole moment mu (Debye): 1.4804
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1112.8522
Zero-point vibrational energy (Hartree): 0.182208
Internal energy at 0 K (Hartree): -387.042534
Internal energy at 298.15 K (Hartree): -387.034214
Enthalpy at 298.15 K (Hartree): -387.03327
Free energy at 298.15 K (Hartree): -387.075268
Heat capacity at 298.15 K (cal/mol K): 32.939
Atomization energy at 0 K (kcal/mol): -2008.344437027
Atomization energy at 298.15 K (kcal/mol): -2021.7881898431
Atomization enthalpy at 298.15 K (kcal/mol): -2033.643089871
Atomization free energy at 298.15 K (kcal/mol): -1866.2594566841