Molecule SMILES: N=C1NC(=O)CC2NC12
Rotational constants A, B, C (GHz): 2.44332, 1.77032, 1.14831
Dipole moment mu (Debye): 2.6124
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1036.732
Zero-point vibrational energy (Hartree): 0.127603
Internal energy at 0 K (Hartree): -434.097998
Internal energy at 298.15 K (Hartree): -434.090751
Enthalpy at 298.15 K (Hartree): -434.089807
Free energy at 298.15 K (Hartree): -434.12991
Heat capacity at 298.15 K (cal/mol K): 28.237
Atomization energy at 0 K (kcal/mol): -1597.678702085
Atomization energy at 298.15 K (kcal/mol): -1607.351125811
Atomization enthalpy at 298.15 K (kcal/mol): -1616.241045814
Atomization free energy at 298.15 K (kcal/mol): -1487.580993017