Molecule SMILES: C1NC11C2CN3C2CC13
Rotational constants A, B, C (GHz): 3.14681, 1.85003, 1.5245
Dipole moment mu (Debye): 1.5932
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 921.8586
Zero-point vibrational energy (Hartree): 0.16298
Internal energy at 0 K (Hartree): -381.983109
Internal energy at 298.15 K (Hartree): -381.976673
Enthalpy at 298.15 K (Hartree): -381.975729
Free energy at 298.15 K (Hartree): -382.013537
Heat capacity at 298.15 K (cal/mol K): 27.611
Atomization energy at 0 K (kcal/mol): -1810.522224777
Atomization energy at 298.15 K (kcal/mol): -1823.370471552
Atomization enthalpy at 298.15 K (kcal/mol): -1834.03937957
Atomization free energy at 298.15 K (kcal/mol): -1680.000980286