Molecule SMILES: C(#N)c1noc(=O)o1
Rotational constants A, B, C (GHz): 7.30493, 1.43969, 1.20267
Dipole moment mu (Debye): 0.1523
Isotropic polarizability alpha (Bohr^3): 48.71
HOMO energy (Hartree): -0.3214
LUMO energy (Hartree): -0.1061
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 855.5134
Zero-point vibrational energy (Hartree): 0.036958
Internal energy at 0 K (Hartree): -449.40235
Internal energy at 298.15 K (Hartree): -449.396469
Enthalpy at 298.15 K (Hartree): -449.395525
Free energy at 298.15 K (Hartree): -449.432743
Heat capacity at 298.15 K (cal/mol K): 20.279
Atomization energy at 0 K (kcal/mol): -941.624317675
Atomization energy at 298.15 K (kcal/mol): -945.044241725
Atomization enthalpy at 298.15 K (kcal/mol): -949.190821197
Atomization free energy at 298.15 K (kcal/mol): -886.294966618