Molecule SMILES: C1C2C3C4CC(CN24)N13
Rotational constants A, B, C (GHz): 2.96241, 2.2253, 2.1801
Dipole moment mu (Debye): 0.2095
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 792.111
Zero-point vibrational energy (Hartree): 0.165128
Internal energy at 0 K (Hartree): -382.010858
Internal energy at 298.15 K (Hartree): -382.005468
Enthalpy at 298.15 K (Hartree): -382.004524
Free energy at 298.15 K (Hartree): -382.040147
Heat capacity at 298.15 K (cal/mol K): 24.878
Atomization energy at 0 K (kcal/mol): -1827.934972018
Atomization energy at 298.15 K (kcal/mol): -1841.4395932071
Atomization enthalpy at 298.15 K (kcal/mol): -1852.108501225
Atomization free energy at 298.15 K (kcal/mol): -1696.6989947761