Molecule SMILES: CC1(C)C2CC2N2CC12
Rotational constants A, B, C (GHz): 2.37313, 1.71458, 1.49141
Dipole moment mu (Debye): 1.4486
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1042.5357
Zero-point vibrational energy (Hartree): 0.195116
Internal energy at 0 K (Hartree): -367.176955
Internal energy at 298.15 K (Hartree): -367.168754
Enthalpy at 298.15 K (Hartree): -367.16781
Free energy at 298.15 K (Hartree): -367.208823
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -2080.4238858211
Atomization energy at 298.15 K (kcal/mol): -2094.8308649521
Atomization enthalpy at 298.15 K (kcal/mol): -2107.278760985
Atomization free energy at 298.15 K (kcal/mol): -1931.0579185511