Molecule SMILES: CC1C2NC2CN2CC12
Rotational constants A, B, C (GHz): 2.31886, 1.93229, 1.32697
Dipole moment mu (Debye): 2.3296
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1040.6207
Zero-point vibrational energy (Hartree): 0.185613
Internal energy at 0 K (Hartree): -383.227145
Internal energy at 298.15 K (Hartree): -383.21935
Enthalpy at 298.15 K (Hartree): -383.218406
Free energy at 298.15 K (Hartree): -383.258976
Heat capacity at 298.15 K (cal/mol K): 31.686
Atomization energy at 0 K (kcal/mol): -1963.314391187
Atomization energy at 298.15 K (kcal/mol): -1977.0869587191
Atomization enthalpy at 298.15 K (kcal/mol): -1988.941858747
Atomization free energy at 298.15 K (kcal/mol): -1820.3025800511