Molecule SMILES: CN1C2CC(C)(C)C12
Rotational constants A, B, C (GHz): 3.3668, 1.8132, 1.53153
Dipole moment mu (Debye): 1.0329
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 949.3635
Zero-point vibrational energy (Hartree): 0.187743
Internal energy at 0 K (Hartree): -329.081777
Internal energy at 298.15 K (Hartree): -329.073292
Enthalpy at 298.15 K (Hartree): -329.072348
Free energy at 298.15 K (Hartree): -329.113803
Heat capacity at 298.15 K (cal/mol K): 33.184
Atomization energy at 0 K (kcal/mol): -1924.546885167
Atomization energy at 298.15 K (kcal/mol): -1937.886471489
Atomization enthalpy at 298.15 K (kcal/mol): -1949.741999026
Atomization free energy at 298.15 K (kcal/mol): -1784.407182724