Molecule SMILES: CCC1C2NC2C2CN12
Rotational constants A, B, C (GHz): 2.92304, 1.47851, 1.18945
Dipole moment mu (Debye): 2.2063
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1122.7378
Zero-point vibrational energy (Hartree): 0.184667
Internal energy at 0 K (Hartree): -383.223364
Internal energy at 298.15 K (Hartree): -383.215355
Enthalpy at 298.15 K (Hartree): -383.214411
Free energy at 298.15 K (Hartree): -383.255836
Heat capacity at 298.15 K (cal/mol K): 31.995
Atomization energy at 0 K (kcal/mol): -1960.941779658
Atomization energy at 298.15 K (kcal/mol): -1974.5800602641
Atomization enthalpy at 298.15 K (kcal/mol): -1986.434960292
Atomization free energy at 298.15 K (kcal/mol): -1818.332201791