Molecule SMILES: C1C2C3C4NC4CC1N23
Rotational constants A, B, C (GHz): 2.87, 1.95514, 1.64919
Dipole moment mu (Debye): 1.8829
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 896.9688
Zero-point vibrational energy (Hartree): 0.164161
Internal energy at 0 K (Hartree): -382.008716
Internal energy at 298.15 K (Hartree): -382.002355
Enthalpy at 298.15 K (Hartree): -382.001411
Free energy at 298.15 K (Hartree): -382.038994
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1826.59084774
Atomization energy at 298.15 K (kcal/mol): -1839.4861576901
Atomization enthalpy at 298.15 K (kcal/mol): -1850.155065708
Atomization free energy at 298.15 K (kcal/mol): -1695.975476899