Molecule SMILES: CCC12CC1CCC2C
Rotational constants A, B, C (GHz): 2.02831, 1.48369, 1.19334
Dipole moment mu (Debye): 0.2101
Isotropic polarizability alpha (Bohr^3): 91.61
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1250.2137
Zero-point vibrational energy (Hartree): 0.230132
Internal energy at 0 K (Hartree): -352.373909
Internal energy at 298.15 K (Hartree): -352.364447
Enthalpy at 298.15 K (Hartree): -352.363503
Free energy at 298.15 K (Hartree): -352.407731
Heat capacity at 298.15 K (cal/mol K): 37.347
Atomization energy at 0 K (kcal/mol): -2352.2758448371
Atomization energy at 298.15 K (kcal/mol): -2368.5578208601
Atomization enthalpy at 298.15 K (kcal/mol): -2382.784704908
Atomization free energy at 298.15 K (kcal/mol): -2184.3876944141