Molecule SMILES: CCC1(C)CC1C
Rotational constants A, B, C (GHz): 3.57463, 1.93782, 1.60298
Dipole moment mu (Debye): 0.1214
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 912.3929
Zero-point vibrational energy (Hartree): 0.193436
Internal energy at 0 K (Hartree): -274.985796
Internal energy at 298.15 K (Hartree): -274.976984
Enthalpy at 298.15 K (Hartree): -274.97604
Free energy at 298.15 K (Hartree): -275.018407
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1916.77016613
Atomization energy at 298.15 K (kcal/mol): -1929.9045570091
Atomization enthalpy at 298.15 K (kcal/mol): -1941.760712055
Atomization free energy at 298.15 K (kcal/mol): -1779.7473008901