Molecule SMILES: CCC1NC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.38016, 1.36683, 0.90698
Dipole moment mu (Debye): 1.378
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1271.7569
Zero-point vibrational energy (Hartree): 0.149091
Internal energy at 0 K (Hartree): -435.340909
Internal energy at 298.15 K (Hartree): -435.332061
Enthalpy at 298.15 K (Hartree): -435.331117
Free energy at 298.15 K (Hartree): -435.374845
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -1749.7649208701
Atomization energy at 298.15 K (kcal/mol): -1760.209808175
Atomization enthalpy at 298.15 K (kcal/mol): -1770.285720188
Atomization free energy at 298.15 K (kcal/mol): -1627.566328246