Molecule SMILES: C1CC1N2C=NCC2=O
Rotational constants A, B, C (GHz): 3.10089, 1.34135, 1.01878
Dipole moment mu (Debye): 2.756
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1162.8265
Zero-point vibrational energy (Hartree): 0.137204
Internal energy at 0 K (Hartree): -418.036227
Internal energy at 298.15 K (Hartree): -418.028394
Enthalpy at 298.15 K (Hartree): -418.02745
Free energy at 298.15 K (Hartree): -418.069463
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1707.52101499
Atomization energy at 298.15 K (kcal/mol): -1717.714898695
Atomization enthalpy at 298.15 K (kcal/mol): -1727.197814703
Atomization free energy at 298.15 K (kcal/mol): -1591.876753871