Molecule SMILES: CC(=O)NC(=NC)N
Rotational constants A, B, C (GHz): 5.28624, 1.13129, 0.9445
Dipole moment mu (Debye): 0.8311
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1225.3978
Zero-point vibrational energy (Hartree): 0.141159
Internal energy at 0 K (Hartree): -397.234171
Internal energy at 298.15 K (Hartree): -397.224793
Enthalpy at 298.15 K (Hartree): -397.223849
Free energy at 298.15 K (Hartree): -397.268999
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1586.633916176
Atomization energy at 298.15 K (kcal/mol): -1595.857043458
Atomization enthalpy at 298.15 K (kcal/mol): -1605.340586975
Atomization free energy at 298.15 K (kcal/mol): -1474.122179985