Molecule SMILES: CC12CC3C4C1N4C23C
Rotational constants A, B, C (GHz): 2.28281, 2.05177, 1.74897
Dipole moment mu (Debye): 1.774
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 940.2279
Zero-point vibrational energy (Hartree): 0.171227
Internal energy at 0 K (Hartree): -365.945478
Internal energy at 298.15 K (Hartree): -365.937775
Enthalpy at 298.15 K (Hartree): -365.936831
Free energy at 298.15 K (Hartree): -365.976976
Heat capacity at 298.15 K (cal/mol K): 31.386
Atomization energy at 0 K (kcal/mol): -1935.512604942
Atomization energy at 298.15 K (kcal/mol): -1948.4549780671
Atomization enthalpy at 298.15 K (kcal/mol): -1959.71688209
Atomization free energy at 298.15 K (kcal/mol): -1799.2854211141