Molecule SMILES: CC1N=C2NCC2C1=O
Rotational constants A, B, C (GHz): 3.03371, 1.51968, 1.11139
Dipole moment mu (Debye): 2.0038
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1085.2493
Zero-point vibrational energy (Hartree): 0.13689
Internal energy at 0 K (Hartree): -418.002043
Internal energy at 298.15 K (Hartree): -417.994215
Enthalpy at 298.15 K (Hartree): -417.99327
Free energy at 298.15 K (Hartree): -418.034499
Heat capacity at 298.15 K (cal/mol K): 29.722
Atomization energy at 0 K (kcal/mol): -1686.070247334
Atomization energy at 298.15 K (kcal/mol): -1696.267268584
Atomization enthalpy at 298.15 K (kcal/mol): -1705.749557083
Atomization free energy at 298.15 K (kcal/mol): -1569.936529195