Molecule SMILES: CC12CN3C4C3C1(C)C24
Rotational constants A, B, C (GHz): 2.53742, 2.02333, 1.47474
Dipole moment mu (Debye): 1.7983
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 974.321
Zero-point vibrational energy (Hartree): 0.171705
Internal energy at 0 K (Hartree): -365.96592
Internal energy at 298.15 K (Hartree): -365.958187
Enthalpy at 298.15 K (Hartree): -365.957243
Free energy at 298.15 K (Hartree): -365.997493
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1948.34014392
Atomization energy at 298.15 K (kcal/mol): -1961.2636917751
Atomization enthalpy at 298.15 K (kcal/mol): -1972.525595798
Atomization free energy at 298.15 K (kcal/mol): -1812.160023267