Molecule SMILES: C1C2C3CC4C1N4C23
Rotational constants A, B, C (GHz): 3.2058, 3.16388, 2.50046
Dipole moment mu (Debye): 1.6528
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 664.6067
Zero-point vibrational energy (Hartree): 0.146979
Internal energy at 0 K (Hartree): -326.715441
Internal energy at 298.15 K (Hartree): -326.710232
Enthalpy at 298.15 K (Hartree): -326.709288
Free energy at 298.15 K (Hartree): -326.744325
Heat capacity at 298.15 K (cal/mol K): 22.738
Atomization energy at 0 K (kcal/mol): -1695.352987971
Atomization energy at 298.15 K (kcal/mol): -1707.1940828011
Atomization enthalpy at 298.15 K (kcal/mol): -1716.677626318
Atomization free energy at 298.15 K (kcal/mol): -1579.9835757941