Molecule SMILES: NC(=N)NC(=O)C1CO1
Rotational constants A, B, C (GHz): 4.65449, 0.87235, 0.77251
Dipole moment mu (Debye): 1.3354
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1429.3191
Zero-point vibrational energy (Hartree): 0.124528
Internal energy at 0 K (Hartree): -471.221821
Internal energy at 298.15 K (Hartree): -471.213027
Enthalpy at 298.15 K (Hartree): -471.212083
Free energy at 298.15 K (Hartree): -471.256182
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1538.702896229
Atomization energy at 298.15 K (kcal/mol): -1547.403936023
Atomization enthalpy at 298.15 K (kcal/mol): -1556.293856026
Atomization free energy at 298.15 K (kcal/mol): -1429.88593303