Molecule SMILES: c1coc(=NCC#N)o1
Rotational constants A, B, C (GHz): 4.06718, 1.09372, 0.96141
Dipole moment mu (Debye): 5.1464
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1169.9317
Zero-point vibrational energy (Hartree): 0.089471
Internal energy at 0 K (Hartree): -452.758068
Internal energy at 298.15 K (Hartree): -452.75046
Enthalpy at 298.15 K (Hartree): -452.749516
Free energy at 298.15 K (Hartree): -452.791486
Heat capacity at 298.15 K (cal/mol K): 26.817
Atomization energy at 0 K (kcal/mol): -1396.983126124
Atomization energy at 298.15 K (kcal/mol): -1403.763360869
Atomization enthalpy at 298.15 K (kcal/mol): -1410.874292857
Atomization free energy at 298.15 K (kcal/mol): -1307.938971515