Molecule SMILES: CC12CC3C1C1C(C2)N31
Rotational constants A, B, C (GHz): 3.09569, 1.86231, 1.62185
Dipole moment mu (Debye): 1.8567
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 923.0238
Zero-point vibrational energy (Hartree): 0.173476
Internal energy at 0 K (Hartree): -365.964967
Internal energy at 298.15 K (Hartree): -365.958184
Enthalpy at 298.15 K (Hartree): -365.95724
Free energy at 298.15 K (Hartree): -365.995522
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -1947.7421278431
Atomization energy at 298.15 K (kcal/mol): -1961.2618092481
Atomization enthalpy at 298.15 K (kcal/mol): -1972.523713271
Atomization free energy at 298.15 K (kcal/mol): -1810.9232030281