Molecule SMILES: c1nc2n(n1)CCNC2
Rotational constants A, B, C (GHz): 3.5558, 1.61045, 1.15656
Dipole moment mu (Debye): 3.0215
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1020.2209
Zero-point vibrational energy (Hartree): 0.141968
Internal energy at 0 K (Hartree): -414.218468
Internal energy at 298.15 K (Hartree): -414.211711
Enthalpy at 298.15 K (Hartree): -414.210767
Free energy at 298.15 K (Hartree): -414.24977
Heat capacity at 298.15 K (cal/mol K): 26.328
Atomization energy at 0 K (kcal/mol): -1661.00377282
Atomization energy at 298.15 K (kcal/mol): -1671.8722287
Atomization enthalpy at 298.15 K (kcal/mol): -1681.355144708
Atomization free energy at 298.15 K (kcal/mol): -1543.785719129