Molecule SMILES: CC12CC3(CN3)C1(C)N2
Rotational constants A, B, C (GHz): 2.72844, 1.43152, 1.20027
Dipole moment mu (Debye): 1.4793
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1147.5228
Zero-point vibrational energy (Hartree): 0.18205
Internal energy at 0 K (Hartree): -383.209542
Internal energy at 298.15 K (Hartree): -383.200478
Enthalpy at 298.15 K (Hartree): -383.199534
Free energy at 298.15 K (Hartree): -383.242702
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1952.26835026
Atomization energy at 298.15 K (kcal/mol): -1965.244608871
Atomization enthalpy at 298.15 K (kcal/mol): -1977.099508899
Atomization free energy at 298.15 K (kcal/mol): -1810.0904985851