Molecule SMILES: c1coc(=NCC#N)[nH]1
Rotational constants A, B, C (GHz): 4.02299, 1.06955, 0.947
Dipole moment mu (Debye): 6.0288
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1201.4223
Zero-point vibrational energy (Hartree): 0.101657
Internal energy at 0 K (Hartree): -432.890527
Internal energy at 298.15 K (Hartree): -432.88248
Enthalpy at 298.15 K (Hartree): -432.881536
Free energy at 298.15 K (Hartree): -432.924292
Heat capacity at 298.15 K (cal/mol K): 28.589
Atomization energy at 0 K (kcal/mol): -1467.83140226
Atomization energy at 298.15 K (kcal/mol): -1475.224713298
Atomization enthalpy at 298.15 K (kcal/mol): -1482.928641291
Atomization free energy at 298.15 K (kcal/mol): -1372.267429141