Molecule SMILES: CCN=C1NC(=N)CO1
Rotational constants A, B, C (GHz): 5.32195, 0.84091, 0.7609
Dipole moment mu (Debye): 0.4259
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1514.4527
Zero-point vibrational energy (Hartree): 0.148434
Internal energy at 0 K (Hartree): -435.301057
Internal energy at 298.15 K (Hartree): -435.292056
Enthalpy at 298.15 K (Hartree): -435.291112
Free energy at 298.15 K (Hartree): -435.336518
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1724.757432202
Atomization energy at 298.15 K (kcal/mol): -1735.10631063
Atomization enthalpy at 298.15 K (kcal/mol): -1745.182222643
Atomization free energy at 298.15 K (kcal/mol): -1603.515790803