Molecule SMILES: OC1C2C3C(C#N)N2C13
Rotational constants A, B, C (GHz): 5.29702, 1.08256, 1.03426
Dipole moment mu (Debye): 5.1898
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1125.2188
Zero-point vibrational energy (Hartree): 0.11292
Internal energy at 0 K (Hartree): -416.707178
Internal energy at 298.15 K (Hartree): -416.69994
Enthalpy at 298.15 K (Hartree): -416.698996
Free energy at 298.15 K (Hartree): -416.738935
Heat capacity at 298.15 K (cal/mol K): 27.656
Atomization energy at 0 K (kcal/mol): -1501.3824259631
Atomization energy at 298.15 K (kcal/mol): -1510.1725720351
Atomization enthalpy at 298.15 K (kcal/mol): -1518.469496033
Atomization free energy at 298.15 K (kcal/mol): -1398.1810408051