Molecule SMILES: CN=C(C=O)NC=N
Rotational constants A, B, C (GHz): 4.27891, 1.17842, 0.92925
Dipole moment mu (Debye): 0.2063
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1187.1744
Zero-point vibrational energy (Hartree): 0.117128
Internal energy at 0 K (Hartree): -395.986255
Internal energy at 298.15 K (Hartree): -395.977365
Enthalpy at 298.15 K (Hartree): -395.976421
Free energy at 298.15 K (Hartree): -396.020416
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1431.407014846
Atomization energy at 298.15 K (kcal/mol): -1439.159261032
Atomization enthalpy at 298.15 K (kcal/mol): -1447.456812539
Atomization free energy at 298.15 K (kcal/mol): -1331.847691924