Molecule SMILES: CCC12CC1C(C)CC2
Rotational constants A, B, C (GHz): 3.61057, 1.03341, 0.92352
Dipole moment mu (Debye): 0.2198
Isotropic polarizability alpha (Bohr^3): 92.53
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1424.8617
Zero-point vibrational energy (Hartree): 0.229982
Internal energy at 0 K (Hartree): -352.375117
Internal energy at 298.15 K (Hartree): -352.365623
Enthalpy at 298.15 K (Hartree): -352.364678
Free energy at 298.15 K (Hartree): -352.408985
Heat capacity at 298.15 K (cal/mol K): 37.383
Atomization energy at 0 K (kcal/mol): -2353.033875709
Atomization energy at 298.15 K (kcal/mol): -2369.2957714441
Atomization enthalpy at 298.15 K (kcal/mol): -2383.522027983
Atomization free energy at 298.15 K (kcal/mol): -2185.1745907