Molecule SMILES: CN=C(C=O)N(C)C=N
Rotational constants A, B, C (GHz): 2.43546, 1.25992, 0.84716
Dipole moment mu (Debye): 2.416
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0853
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 1344.9559
Zero-point vibrational energy (Hartree): 0.145423
Internal energy at 0 K (Hartree): -435.264589
Internal energy at 298.15 K (Hartree): -435.254172
Enthalpy at 298.15 K (Hartree): -435.253228
Free energy at 298.15 K (Hartree): -435.301485
Heat capacity at 298.15 K (cal/mol K): 35.133
Atomization energy at 0 K (kcal/mol): -1701.87343399
Atomization energy at 298.15 K (kcal/mol): -1711.333759674
Atomization enthalpy at 298.15 K (kcal/mol): -1721.409671687
Atomization free energy at 298.15 K (kcal/mol): -1581.532268006