Molecule SMILES: CN=C(N)C(O)C#N
Rotational constants A, B, C (GHz): 3.66522, 1.2946, 1.16903
Dipole moment mu (Debye): 3.8678
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1059.82
Zero-point vibrational energy (Hartree): 0.117438
Internal energy at 0 K (Hartree): -395.983215
Internal energy at 298.15 K (Hartree): -395.974132
Enthalpy at 298.15 K (Hartree): -395.973188
Free energy at 298.15 K (Hartree): -396.017205
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1429.499387486
Atomization energy at 298.15 K (kcal/mol): -1437.130524435
Atomization enthalpy at 298.15 K (kcal/mol): -1445.428075942
Atomization free energy at 298.15 K (kcal/mol): -1329.832760525