Molecule SMILES: OC12CN3C1C2C3C#N
Rotational constants A, B, C (GHz): 4.81703, 1.17196, 1.06927
Dipole moment mu (Debye): 5.0145
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1085.2871
Zero-point vibrational energy (Hartree): 0.112966
Internal energy at 0 K (Hartree): -416.727073
Internal energy at 298.15 K (Hartree): -416.719836
Enthalpy at 298.15 K (Hartree): -416.718892
Free energy at 298.15 K (Hartree): -416.758638
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1513.8667175181
Atomization energy at 298.15 K (kcal/mol): -1522.657491099
Atomization enthalpy at 298.15 K (kcal/mol): -1530.954415097
Atomization free energy at 298.15 K (kcal/mol): -1410.5448506321