Molecule SMILES: c1nc(c2n1CCC2)N
Rotational constants A, B, C (GHz): 3.22886, 1.53551, 1.06963
Dipole moment mu (Debye): 3.5612
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.1759
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1107.3737
Zero-point vibrational energy (Hartree): 0.152227
Internal energy at 0 K (Hartree): -398.177493
Internal energy at 298.15 K (Hartree): -398.169886
Enthalpy at 298.15 K (Hartree): -398.168942
Free energy at 298.15 K (Hartree): -398.209492
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1783.8957628891
Atomization energy at 298.15 K (kcal/mol): -1795.1200163721
Atomization enthalpy at 298.15 K (kcal/mol): -1805.195928385
Atomization free energy at 298.15 K (kcal/mol): -1660.7377090041