Molecule SMILES: C(C(=O)NC(=N)N)O
Rotational constants A, B, C (GHz): 5.53254, 1.11557, 0.93517
Dipole moment mu (Debye): 1.8332
Isotropic polarizability alpha (Bohr^3): 61.72
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1169.1496
Zero-point vibrational energy (Hartree): 0.118996
Internal energy at 0 K (Hartree): -433.162232
Internal energy at 298.15 K (Hartree): -433.15373
Enthalpy at 298.15 K (Hartree): -433.152786
Free energy at 298.15 K (Hartree): -433.19572
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1405.158313376
Atomization energy at 298.15 K (kcal/mol): -1413.153405545
Atomization enthalpy at 298.15 K (kcal/mol): -1421.450957052
Atomization free energy at 298.15 K (kcal/mol): -1304.920653225