Molecule SMILES: COC1C2CCCC12
Rotational constants A, B, C (GHz): 3.33923, 1.71676, 1.63252
Dipole moment mu (Debye): 1.002
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 930.8926
Zero-point vibrational energy (Hartree): 0.178806
Internal energy at 0 K (Hartree): -348.99401
Internal energy at 298.15 K (Hartree): -348.986251
Enthalpy at 298.15 K (Hartree): -348.985307
Free energy at 298.15 K (Hartree): -349.026078
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1881.743241259
Atomization energy at 298.15 K (kcal/mol): -1894.649846371
Atomization enthalpy at 298.15 K (kcal/mol): -1905.912377903
Atomization free energy at 298.15 K (kcal/mol): -1748.367458327