Molecule SMILES: CCN(C=N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.40762, 1.33825, 0.91897
Dipole moment mu (Debye): 2.1403
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1252.6223
Zero-point vibrational energy (Hartree): 0.134425
Internal energy at 0 K (Hartree): -418.004193
Internal energy at 298.15 K (Hartree): -417.994579
Enthalpy at 298.15 K (Hartree): -417.993634
Free energy at 298.15 K (Hartree): -418.039071
Heat capacity at 298.15 K (cal/mol K): 34.262
Atomization energy at 0 K (kcal/mol): -1687.419391684
Atomization energy at 298.15 K (kcal/mol): -1696.49568186
Atomization enthalpy at 298.15 K (kcal/mol): -1705.977970359
Atomization free energy at 298.15 K (kcal/mol): -1572.805500343