Molecule SMILES: CC12CC3CC1C2C3O
Rotational constants A, B, C (GHz): 2.47555, 1.73815, 1.43835
Dipole moment mu (Debye): 1.707
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1023.865
Zero-point vibrational energy (Hartree): 0.185028
Internal energy at 0 K (Hartree): -387.108288
Internal energy at 298.15 K (Hartree): -387.100541
Enthalpy at 298.15 K (Hartree): -387.099597
Free energy at 298.15 K (Hartree): -387.13988
Heat capacity at 298.15 K (cal/mol K): 32.086
Atomization energy at 0 K (kcal/mol): -2049.6056638131
Atomization energy at 298.15 K (kcal/mol): -2063.4089792861
Atomization enthalpy at 298.15 K (kcal/mol): -2075.263879314
Atomization free energy at 298.15 K (kcal/mol): -1906.8040681921