Molecule SMILES: CC(=N)N(C=N)C(=O)C
Rotational constants A, B, C (GHz): 2.03703, 1.56074, 1.05586
Dipole moment mu (Debye): 1.081
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1183.7955
Zero-point vibrational energy (Hartree): 0.145577
Internal energy at 0 K (Hartree): -435.304317
Internal energy at 298.15 K (Hartree): -435.294284
Enthalpy at 298.15 K (Hartree): -435.29334
Free energy at 298.15 K (Hartree): -435.339711
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1726.803111542
Atomization energy at 298.15 K (kcal/mol): -1736.504400682
Atomization enthalpy at 298.15 K (kcal/mol): -1746.580312695
Atomization free energy at 298.15 K (kcal/mol): -1605.51942704