Molecule SMILES: COC=NCC(N)C#N
Rotational constants A, B, C (GHz): 4.94611, 0.59499, 0.55127
Dipole moment mu (Debye): 6.0816
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1953.8524
Zero-point vibrational energy (Hartree): 0.146162
Internal energy at 0 K (Hartree): -435.260337
Internal energy at 298.15 K (Hartree): -435.249878
Enthalpy at 298.15 K (Hartree): -435.248933
Free energy at 298.15 K (Hartree): -435.297426
Heat capacity at 298.15 K (cal/mol K): 35.231
Atomization energy at 0 K (kcal/mol): -1699.205265722
Atomization energy at 298.15 K (kcal/mol): -1708.639236028
Atomization enthalpy at 298.15 K (kcal/mol): -1718.714520532
Atomization free energy at 298.15 K (kcal/mol): -1578.985208975