Molecule SMILES: O=C1C2C3C(C2C#N)N13
Rotational constants A, B, C (GHz): 4.65673, 1.24551, 1.11867
Dipole moment mu (Debye): 0.9459
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1019.2232
Zero-point vibrational energy (Hartree): 0.089909
Internal energy at 0 K (Hartree): -415.5685
Internal energy at 298.15 K (Hartree): -415.561768
Enthalpy at 298.15 K (Hartree): -415.560824
Free energy at 298.15 K (Hartree): -415.59992
Heat capacity at 298.15 K (cal/mol K): 25.351
Atomization energy at 0 K (kcal/mol): -1414.703352775
Atomization energy at 298.15 K (kcal/mol): -1422.0339129131
Atomization enthalpy at 298.15 K (kcal/mol): -1429.144844901
Atomization free energy at 298.15 K (kcal/mol): -1324.6614588561