Molecule SMILES: CC1CC(C)(C)CC1C
Rotational constants A, B, C (GHz): 2.33135, 1.23812, 1.0557
Dipole moment mu (Debye): 0.1398
Isotropic polarizability alpha (Bohr^3): 94.95
HOMO energy (Hartree): -0.2943
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3672
Electronic spatial extent r2 (Bohr^2): 1367.5235
Zero-point vibrational energy (Hartree): 0.251855
Internal energy at 0 K (Hartree): -353.589682
Internal energy at 298.15 K (Hartree): -353.579216
Enthalpy at 298.15 K (Hartree): -353.578272
Free energy at 298.15 K (Hartree): -353.624487
Heat capacity at 298.15 K (cal/mol K): 41.228
Atomization energy at 0 K (kcal/mol): -2487.33272438
Atomization energy at 298.15 K (kcal/mol): -2504.7617868551
Atomization enthalpy at 298.15 K (kcal/mol): -2520.174662913
Atomization free energy at 298.15 K (kcal/mol): -2306.690453532