Molecule SMILES: CCN1C2CC3NC3C12
Rotational constants A, B, C (GHz): 2.70221, 1.54471, 1.30714
Dipole moment mu (Debye): 2.4137
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1084.0654
Zero-point vibrational energy (Hartree): 0.18452
Internal energy at 0 K (Hartree): -383.214019
Internal energy at 298.15 K (Hartree): -383.20597
Enthalpy at 298.15 K (Hartree): -383.205026
Free energy at 298.15 K (Hartree): -383.246549
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1955.077708053
Atomization energy at 298.15 K (kcal/mol): -1968.690888299
Atomization enthalpy at 298.15 K (kcal/mol): -1980.545788327
Atomization free energy at 298.15 K (kcal/mol): -1812.5045257081