Molecule SMILES: C1CC23NC2CN=C3N1
Rotational constants A, B, C (GHz): 3.16367, 1.76987, 1.29781
Dipole moment mu (Debye): 2.5292
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 982.623
Zero-point vibrational energy (Hartree): 0.152079
Internal energy at 0 K (Hartree): -398.125053
Internal energy at 298.15 K (Hartree): -398.117931
Enthalpy at 298.15 K (Hartree): -398.116987
Free energy at 298.15 K (Hartree): -398.156478
Heat capacity at 298.15 K (cal/mol K): 28.35
Atomization energy at 0 K (kcal/mol): -1750.989190929
Atomization energy at 298.15 K (kcal/mol): -1762.5177862771
Atomization enthalpy at 298.15 K (kcal/mol): -1772.59369829
Atomization free energy at 298.15 K (kcal/mol): -1627.470946878