Molecule SMILES: CNC(=O)C(=NC)N
Rotational constants A, B, C (GHz): 3.78159, 1.35057, 1.00832
Dipole moment mu (Debye): 1.6129
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1160.0852
Zero-point vibrational energy (Hartree): 0.141479
Internal energy at 0 K (Hartree): -397.227079
Internal energy at 298.15 K (Hartree): -397.217538
Enthalpy at 298.15 K (Hartree): -397.216594
Free energy at 298.15 K (Hartree): -397.261526
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1582.183622348
Atomization energy at 298.15 K (kcal/mol): -1591.304465663
Atomization enthalpy at 298.15 K (kcal/mol): -1600.78800918
Atomization free energy at 298.15 K (kcal/mol): -1469.432805228