Molecule SMILES: CC1C2CCOC12C
Rotational constants A, B, C (GHz): 2.42474, 2.37017, 1.71505
Dipole moment mu (Debye): 1.3101
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 898.1355
Zero-point vibrational energy (Hartree): 0.17735
Internal energy at 0 K (Hartree): -349.003619
Internal energy at 298.15 K (Hartree): -348.995499
Enthalpy at 298.15 K (Hartree): -348.994554
Free energy at 298.15 K (Hartree): -349.035668
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1887.7729752401
Atomization energy at 298.15 K (kcal/mol): -1900.4530496031
Atomization enthalpy at 298.15 K (kcal/mol): -1911.714953626
Atomization free energy at 298.15 K (kcal/mol): -1754.385269637