Molecule SMILES: CCC1NC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.28572, 1.41264, 0.92948
Dipole moment mu (Debye): 1.0982
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1258.646
Zero-point vibrational energy (Hartree): 0.148801
Internal energy at 0 K (Hartree): -435.334514
Internal energy at 298.15 K (Hartree): -435.325584
Enthalpy at 298.15 K (Hartree): -435.32464
Free energy at 298.15 K (Hartree): -435.368596
Heat capacity at 298.15 K (cal/mol K): 32.956
Atomization energy at 0 K (kcal/mol): -1745.752000815
Atomization energy at 298.15 K (kcal/mol): -1756.145432382
Atomization enthalpy at 298.15 K (kcal/mol): -1766.221344395
Atomization free energy at 298.15 K (kcal/mol): -1623.6450245051