Molecule SMILES: CC1CC23CC(C12)N3C
Rotational constants A, B, C (GHz): 3.86536, 1.21954, 1.14826
Dipole moment mu (Debye): 1.187
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1195.3357
Zero-point vibrational energy (Hartree): 0.193765
Internal energy at 0 K (Hartree): -367.059337
Internal energy at 298.15 K (Hartree): -367.050895
Enthalpy at 298.15 K (Hartree): -367.049951
Free energy at 298.15 K (Hartree): -367.091679
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -2006.6175322591
Atomization energy at 298.15 K (kcal/mol): -2020.8732817211
Atomization enthalpy at 298.15 K (kcal/mol): -2033.321177754
Atomization free energy at 298.15 K (kcal/mol): -1857.5490042551