Molecule SMILES: N=C1NCC(=O)N1
Rotational constants A, B, C (GHz): 6.45297, 2.27066, 1.70122
Dipole moment mu (Debye): 0.8473
Isotropic polarizability alpha (Bohr^3): 53.3
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 676.2596
Zero-point vibrational energy (Hartree): 0.092663
Internal energy at 0 K (Hartree): -356.752251
Internal energy at 298.15 K (Hartree): -356.746255
Enthalpy at 298.15 K (Hartree): -356.745311
Free energy at 298.15 K (Hartree): -356.782049
Heat capacity at 298.15 K (cal/mol K): 22.224
Atomization energy at 0 K (kcal/mol): -1188.758069672
Atomization energy at 298.15 K (kcal/mol): -1195.660041163
Atomization enthalpy at 298.15 K (kcal/mol): -1202.179232164
Atomization free energy at 298.15 K (kcal/mol): -1108.95900516