Molecule SMILES: NC(=O)NC(=N)C1CO1
Rotational constants A, B, C (GHz): 3.33772, 1.09355, 0.86449
Dipole moment mu (Debye): 3.1912
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1285.934
Zero-point vibrational energy (Hartree): 0.124812
Internal energy at 0 K (Hartree): -471.226176
Internal energy at 298.15 K (Hartree): -471.217334
Enthalpy at 298.15 K (Hartree): -471.21639
Free energy at 298.15 K (Hartree): -471.260491
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1541.435697924
Atomization energy at 298.15 K (kcal/mol): -1550.106617286
Atomization enthalpy at 298.15 K (kcal/mol): -1558.996537289
Atomization free energy at 298.15 K (kcal/mol): -1432.589869311