Molecule SMILES: O=CC1=NCCC2CN12
Rotational constants A, B, C (GHz): 3.1622, 1.41712, 1.08294
Dipole moment mu (Debye): 4.2521
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1104.0857
Zero-point vibrational energy (Hartree): 0.137172
Internal energy at 0 K (Hartree): -417.995636
Internal energy at 298.15 K (Hartree): -417.987947
Enthalpy at 298.15 K (Hartree): -417.987003
Free energy at 298.15 K (Hartree): -418.028139
Heat capacity at 298.15 K (cal/mol K): 28.899
Atomization energy at 0 K (kcal/mol): -1682.049797171
Atomization energy at 298.15 K (kcal/mol): -1692.3340421721
Atomization enthalpy at 298.15 K (kcal/mol): -1701.81695818
Atomization free energy at 298.15 K (kcal/mol): -1565.9455719551