Molecule SMILES: CC(C)N1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.08432, 1.25834, 1.14863
Dipole moment mu (Debye): 0.7692
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1205.3639
Zero-point vibrational energy (Hartree): 0.193092
Internal energy at 0 K (Hartree): -367.115926
Internal energy at 298.15 K (Hartree): -367.107061
Enthalpy at 298.15 K (Hartree): -367.106117
Free energy at 298.15 K (Hartree): -367.149159
Heat capacity at 298.15 K (cal/mol K): 35.148
Atomization energy at 0 K (kcal/mol): -2042.12763906
Atomization energy at 298.15 K (kcal/mol): -2056.117952215
Atomization enthalpy at 298.15 K (kcal/mol): -2068.565848248
Atomization free energy at 298.15 K (kcal/mol): -1893.618221575