Molecule SMILES: O=C1C2C3C2N1C3C#N
Rotational constants A, B, C (GHz): 4.30862, 1.31043, 1.14043
Dipole moment mu (Debye): 4.5772
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1004.8355
Zero-point vibrational energy (Hartree): 0.089736
Internal energy at 0 K (Hartree): -415.558459
Internal energy at 298.15 K (Hartree): -415.551731
Enthalpy at 298.15 K (Hartree): -415.550786
Free energy at 298.15 K (Hartree): -415.589874
Heat capacity at 298.15 K (cal/mol K): 25.402
Atomization energy at 0 K (kcal/mol): -1408.4025349061
Atomization energy at 298.15 K (kcal/mol): -1415.73560508
Atomization enthalpy at 298.15 K (kcal/mol): -1422.845909559
Atomization free energy at 298.15 K (kcal/mol): -1318.3575034421