Molecule SMILES: C1CC11C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.28493, 1.59321, 1.55155
Dipole moment mu (Debye): 1.5127
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 915.5008
Zero-point vibrational energy (Hartree): 0.149397
Internal energy at 0 K (Hartree): -364.69485
Internal energy at 298.15 K (Hartree): -364.688567
Enthalpy at 298.15 K (Hartree): -364.687623
Free energy at 298.15 K (Hartree): -364.725153
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1778.583899204
Atomization energy at 298.15 K (kcal/mol): -1790.6402296211
Atomization enthalpy at 298.15 K (kcal/mol): -1800.716141634
Atomization free energy at 298.15 K (kcal/mol): -1654.9778038931