Molecule SMILES: CC12C3C4CCC(C14)N23
Rotational constants A, B, C (GHz): 3.94549, 1.54794, 1.4186
Dipole moment mu (Debye): 1.6448
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 998.0801
Zero-point vibrational energy (Hartree): 0.173702
Internal energy at 0 K (Hartree): -365.971847
Internal energy at 298.15 K (Hartree): -365.964783
Enthalpy at 298.15 K (Hartree): -365.963839
Free energy at 298.15 K (Hartree): -366.002913
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1952.0593897631
Atomization energy at 298.15 K (kcal/mol): -1965.4027411391
Atomization enthalpy at 298.15 K (kcal/mol): -1976.664645162
Atomization free energy at 298.15 K (kcal/mol): -1815.5611220471