Molecule SMILES: CC12NC3C(C13)C2C#N
Rotational constants A, B, C (GHz): 2.64734, 1.65854, 1.3439
Dipole moment mu (Debye): 5.5688
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 997.2471
Zero-point vibrational energy (Hartree): 0.136907
Internal energy at 0 K (Hartree): -380.816913
Internal energy at 298.15 K (Hartree): -380.809368
Enthalpy at 298.15 K (Hartree): -380.808424
Free energy at 298.15 K (Hartree): -380.848746
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1706.575358927
Atomization energy at 298.15 K (kcal/mol): -1716.9505927331
Atomization enthalpy at 298.15 K (kcal/mol): -1726.433508741
Atomization free energy at 298.15 K (kcal/mol): -1590.306726353