Molecule SMILES: CN(C)C1=NCC(=O)N1
Rotational constants A, B, C (GHz): 3.74359, 1.11676, 0.87688
Dipole moment mu (Debye): 4.3913
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1302.2435
Zero-point vibrational energy (Hartree): 0.147891
Internal energy at 0 K (Hartree): -435.316955
Internal energy at 298.15 K (Hartree): -435.307673
Enthalpy at 298.15 K (Hartree): -435.306729
Free energy at 298.15 K (Hartree): -435.351569
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -1734.733570284
Atomization energy at 298.15 K (kcal/mol): -1744.9061186831
Atomization enthalpy at 298.15 K (kcal/mol): -1754.982030696
Atomization free energy at 298.15 K (kcal/mol): -1612.960428762