Molecule SMILES: CC(=N)N(C=O)C(=N)C
Rotational constants A, B, C (GHz): 2.1555, 1.52109, 0.99294
Dipole moment mu (Debye): 2.0151
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1214.4258
Zero-point vibrational energy (Hartree): 0.14631
Internal energy at 0 K (Hartree): -435.298115
Internal energy at 298.15 K (Hartree): -435.288439
Enthalpy at 298.15 K (Hartree): -435.287495
Free energy at 298.15 K (Hartree): -435.333356
Heat capacity at 298.15 K (cal/mol K): 34.48
Atomization energy at 0 K (kcal/mol): -1722.911300724
Atomization energy at 298.15 K (kcal/mol): -1732.836610577
Atomization enthalpy at 298.15 K (kcal/mol): -1742.91252259
Atomization free energy at 298.15 K (kcal/mol): -1601.531607345