Molecule SMILES: CN=C(C(=O)C=O)N
Rotational constants A, B, C (GHz): 3.83284, 1.37626, 1.01995
Dipole moment mu (Debye): 4.9256
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.1024
HOMO-LUMO gap (Hartree): 0.1392
Electronic spatial extent r2 (Bohr^2): 1085.3278
Zero-point vibrational energy (Hartree): 0.104432
Internal energy at 0 K (Hartree): -415.873269
Internal energy at 298.15 K (Hartree): -415.864332
Enthalpy at 298.15 K (Hartree): -415.863388
Free energy at 298.15 K (Hartree): -415.907588
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1372.778221467
Atomization energy at 298.15 K (kcal/mol): -1379.612421986
Atomization enthalpy at 298.15 K (kcal/mol): -1387.316977488
Atomization free energy at 298.15 K (kcal/mol): -1280.0556091