Molecule SMILES: C1CC11C2C3C2C2C3N12
Rotational constants A, B, C (GHz): 3.7088, 1.72538, 1.5935
Dipole moment mu (Debye): 1.4966
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 900.8403
Zero-point vibrational energy (Hartree): 0.149708
Internal energy at 0 K (Hartree): -364.734568
Internal energy at 298.15 K (Hartree): -364.728305
Enthalpy at 298.15 K (Hartree): -364.727361
Free energy at 298.15 K (Hartree): -364.764822
Heat capacity at 298.15 K (cal/mol K): 27.171
Atomization energy at 0 K (kcal/mol): -1803.5073016661
Atomization energy at 298.15 K (kcal/mol): -1815.5761822631
Atomization enthalpy at 298.15 K (kcal/mol): -1825.652094276
Atomization free energy at 298.15 K (kcal/mol): -1679.8704584141