Molecule SMILES: N=C1NC(=O)C2CNC12
Rotational constants A, B, C (GHz): 2.37889, 1.91442, 1.17715
Dipole moment mu (Debye): 1.3972
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1013.0865
Zero-point vibrational energy (Hartree): 0.127778
Internal energy at 0 K (Hartree): -434.09378
Internal energy at 298.15 K (Hartree): -434.086623
Enthalpy at 298.15 K (Hartree): -434.085679
Free energy at 298.15 K (Hartree): -434.125576
Heat capacity at 298.15 K (cal/mol K): 27.742
Atomization energy at 0 K (kcal/mol): -1595.031869123
Atomization energy at 298.15 K (kcal/mol): -1604.760768659
Atomization enthalpy at 298.15 K (kcal/mol): -1613.650688662
Atomization free energy at 298.15 K (kcal/mol): -1484.861369011