Molecule SMILES: CN=C1NC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.00122, 1.386, 1.01296
Dipole moment mu (Debye): 1.7231
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1148.0953
Zero-point vibrational energy (Hartree): 0.125632
Internal energy at 0 K (Hartree): -434.083269
Internal energy at 298.15 K (Hartree): -434.075305
Enthalpy at 298.15 K (Hartree): -434.074361
Free energy at 298.15 K (Hartree): -434.116298
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1588.436122024
Atomization energy at 298.15 K (kcal/mol): -1597.658621797
Atomization enthalpy at 298.15 K (kcal/mol): -1606.5485418
Atomization free energy at 298.15 K (kcal/mol): -1479.039340509