Molecule SMILES: CC12C3C4C5C3C1N5C24
Rotational constants A, B, C (GHz): 3.37274, 1.95323, 1.9504
Dipole moment mu (Debye): 1.872
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 830.4301
Zero-point vibrational energy (Hartree): 0.149601
Internal energy at 0 K (Hartree): -364.685254
Internal energy at 298.15 K (Hartree): -364.679178
Enthalpy at 298.15 K (Hartree): -364.678234
Free energy at 298.15 K (Hartree): -364.715275
Heat capacity at 298.15 K (cal/mol K): 26.137
Atomization energy at 0 K (kcal/mol): -1772.56232284
Atomization energy at 298.15 K (kcal/mol): -1784.7485476201
Atomization enthalpy at 298.15 K (kcal/mol): -1794.824459633
Atomization free energy at 298.15 K (kcal/mol): -1648.7792699911