Molecule SMILES: NC(C#N)C1CN2CC12
Rotational constants A, B, C (GHz): 2.96628, 1.19945, 0.95499
Dipole moment mu (Debye): 2.3284
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1229.4133
Zero-point vibrational energy (Hartree): 0.149185
Internal energy at 0 K (Hartree): -398.081317
Internal energy at 298.15 K (Hartree): -398.072831
Enthalpy at 298.15 K (Hartree): -398.071887
Free energy at 298.15 K (Hartree): -398.114884
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1723.544457305
Atomization energy at 298.15 K (kcal/mol): -1734.217130377
Atomization enthalpy at 298.15 K (kcal/mol): -1744.29304239
Atomization free energy at 298.15 K (kcal/mol): -1601.370337532