Molecule SMILES: C(#N)c1c(oc(=O)o1)N
Rotational constants A, B, C (GHz): 3.04002, 1.37968, 0.94957
Dipole moment mu (Debye): 5.1518
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1097.2245
Zero-point vibrational energy (Hartree): 0.066155
Internal energy at 0 K (Hartree): -488.740365
Internal energy at 298.15 K (Hartree): -488.732867
Enthalpy at 298.15 K (Hartree): -488.731923
Free energy at 298.15 K (Hartree): -488.772595
Heat capacity at 298.15 K (cal/mol K): 27.047
Atomization energy at 0 K (kcal/mol): -1249.5411014481
Atomization energy at 298.15 K (kcal/mol): -1254.612629186
Atomization enthalpy at 298.15 K (kcal/mol): -1260.537569164
Atomization free energy at 298.15 K (kcal/mol): -1172.866404247