Molecule SMILES: C1NC1C12CC3CN1C23
Rotational constants A, B, C (GHz): 4.24868, 1.22363, 1.17102
Dipole moment mu (Debye): 0.3396
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1116.6951
Zero-point vibrational energy (Hartree): 0.161488
Internal energy at 0 K (Hartree): -381.970604
Internal energy at 298.15 K (Hartree): -381.963337
Enthalpy at 298.15 K (Hartree): -381.962392
Free energy at 298.15 K (Hartree): -382.002683
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1802.675224732
Atomization energy at 298.15 K (kcal/mol): -1815.0020115281
Atomization enthalpy at 298.15 K (kcal/mol): -1825.670292037
Atomization free energy at 298.15 K (kcal/mol): -1673.1899976