Molecule SMILES: O=C1NCC2CN=CN12
Rotational constants A, B, C (GHz): 3.04857, 1.74582, 1.19372
Dipole moment mu (Debye): 4.1324
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 987.1338
Zero-point vibrational energy (Hartree): 0.128779
Internal energy at 0 K (Hartree): -434.124512
Internal energy at 298.15 K (Hartree): -434.117578
Enthalpy at 298.15 K (Hartree): -434.116634
Free energy at 298.15 K (Hartree): -434.1562
Heat capacity at 298.15 K (cal/mol K): 26.375
Atomization energy at 0 K (kcal/mol): -1614.316475711
Atomization energy at 298.15 K (kcal/mol): -1624.185309754
Atomization enthalpy at 298.15 K (kcal/mol): -1633.075229757
Atomization free energy at 298.15 K (kcal/mol): -1504.0782046271