Molecule SMILES: O=C1C2NC3C2C13C#N
Rotational constants A, B, C (GHz): 2.92815, 1.67694, 1.22866
Dipole moment mu (Debye): 6.0601
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 956.0456
Zero-point vibrational energy (Hartree): 0.090067
Internal energy at 0 K (Hartree): -415.555544
Internal energy at 298.15 K (Hartree): -415.54875
Enthalpy at 298.15 K (Hartree): -415.547806
Free energy at 298.15 K (Hartree): -415.5869
Heat capacity at 298.15 K (cal/mol K): 25.931
Atomization energy at 0 K (kcal/mol): -1406.573346171
Atomization energy at 298.15 K (kcal/mol): -1413.8650007511
Atomization enthalpy at 298.15 K (kcal/mol): -1420.975932739
Atomization free energy at 298.15 K (kcal/mol): -1316.4912916761