Molecule SMILES: CCC1C2C3NC3(C)C12
Rotational constants A, B, C (GHz): 2.98467, 1.21343, 1.08091
Dipole moment mu (Debye): 1.6165
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1253.3196
Zero-point vibrational energy (Hartree): 0.194495
Internal energy at 0 K (Hartree): -367.162969
Internal energy at 298.15 K (Hartree): -367.154019
Enthalpy at 298.15 K (Hartree): -367.153075
Free energy at 298.15 K (Hartree): -367.196527
Heat capacity at 298.15 K (cal/mol K): 34.704
Atomization energy at 0 K (kcal/mol): -2071.647544947
Atomization energy at 298.15 K (kcal/mol): -2085.5845198371
Atomization enthalpy at 298.15 K (kcal/mol): -2098.03241587
Atomization free energy at 298.15 K (kcal/mol): -1923.3420678871