Molecule SMILES: OC12CC(C1)CC1CC21
Rotational constants A, B, C (GHz): 2.44164, 1.92811, 1.40122
Dipole moment mu (Debye): 1.372
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1001.5067
Zero-point vibrational energy (Hartree): 0.185212
Internal energy at 0 K (Hartree): -387.07708
Internal energy at 298.15 K (Hartree): -387.069739
Enthalpy at 298.15 K (Hartree): -387.068795
Free energy at 298.15 K (Hartree): -387.108096
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -2030.0223629411
Atomization energy at 298.15 K (kcal/mol): -2044.0804470681
Atomization enthalpy at 298.15 K (kcal/mol): -2055.935347096
Atomization free energy at 298.15 K (kcal/mol): -1886.859322136