Molecule SMILES: OC12CC3C1N3C2C#N
Rotational constants A, B, C (GHz): 2.66022, 1.68996, 1.37826
Dipole moment mu (Debye): 3.7674
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 946.3267
Zero-point vibrational energy (Hartree): 0.112749
Internal energy at 0 K (Hartree): -416.744996
Internal energy at 298.15 K (Hartree): -416.737597
Enthalpy at 298.15 K (Hartree): -416.736652
Free energy at 298.15 K (Hartree): -416.776812
Heat capacity at 298.15 K (cal/mol K): 28.376
Atomization energy at 0 K (kcal/mol): -1525.1135613251
Atomization energy at 298.15 K (kcal/mol): -1533.8026784481
Atomization enthalpy at 298.15 K (kcal/mol): -1542.098974937
Atomization free energy at 298.15 K (kcal/mol): -1421.949199198