Molecule SMILES: CC12CC3N4C1C4C23C
Rotational constants A, B, C (GHz): 2.27833, 2.06672, 1.72377
Dipole moment mu (Debye): 2.0569
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 942.0385
Zero-point vibrational energy (Hartree): 0.171139
Internal energy at 0 K (Hartree): -365.939375
Internal energy at 298.15 K (Hartree): -365.931684
Enthalpy at 298.15 K (Hartree): -365.93074
Free energy at 298.15 K (Hartree): -365.970849
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1931.682917515
Atomization energy at 298.15 K (kcal/mol): -1944.6328207481
Atomization enthalpy at 298.15 K (kcal/mol): -1955.894724771
Atomization free energy at 298.15 K (kcal/mol): -1795.440673471