Molecule SMILES: C1CN1CCNC(=O)N
Rotational constants A, B, C (GHz): 4.49503, 0.71189, 0.66594
Dipole moment mu (Debye): 3.0522
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1706.7443
Zero-point vibrational energy (Hartree): 0.171313
Internal energy at 0 K (Hartree): -436.470866
Internal energy at 298.15 K (Hartree): -436.460943
Enthalpy at 298.15 K (Hartree): -436.459998
Free energy at 298.15 K (Hartree): -436.507187
Heat capacity at 298.15 K (cal/mol K): 35.643
Atomization energy at 0 K (kcal/mol): -1830.971488069
Atomization energy at 298.15 K (kcal/mol): -1842.518908687
Atomization enthalpy at 298.15 K (kcal/mol): -1853.780185201
Atomization free energy at 298.15 K (kcal/mol): -1696.898542638