Molecule SMILES: O=CN1CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.34588, 1.48707, 1.12662
Dipole moment mu (Debye): 6.5496
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1033.4369
Zero-point vibrational energy (Hartree): 0.113729
Internal energy at 0 K (Hartree): -453.973143
Internal energy at 298.15 K (Hartree): -453.965677
Enthalpy at 298.15 K (Hartree): -453.964733
Free energy at 298.15 K (Hartree): -454.005556
Heat capacity at 298.15 K (cal/mol K): 27.265
Atomization energy at 0 K (kcal/mol): -1531.602004385
Atomization energy at 298.15 K (kcal/mol): -1540.248450896
Atomization enthalpy at 298.15 K (kcal/mol): -1548.545374894
Atomization free energy at 298.15 K (kcal/mol): -1428.556241459