Molecule SMILES: COC(=NCC(=O)N)N
Rotational constants A, B, C (GHz): 3.25964, 0.95549, 0.82128
Dipole moment mu (Debye): 2.2028
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1415.4157
Zero-point vibrational energy (Hartree): 0.147619
Internal energy at 0 K (Hartree): -472.447465
Internal energy at 298.15 K (Hartree): -472.437591
Enthalpy at 298.15 K (Hartree): -472.436647
Free energy at 298.15 K (Hartree): -472.482823
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -1679.9539171111
Atomization energy at 298.15 K (kcal/mol): -1689.754352673
Atomization enthalpy at 298.15 K (kcal/mol): -1699.830264686
Atomization free energy at 298.15 K (kcal/mol): -1558.391618613