Molecule SMILES: c1cnn(c1O)CC#N
Rotational constants A, B, C (GHz): 2.97965, 1.32458, 1.05472
Dipole moment mu (Debye): 4.5457
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1103.137
Zero-point vibrational energy (Hartree): 0.102074
Internal energy at 0 K (Hartree): -432.887515
Internal energy at 298.15 K (Hartree): -432.879476
Enthalpy at 298.15 K (Hartree): -432.878532
Free energy at 298.15 K (Hartree): -432.921276
Heat capacity at 298.15 K (cal/mol K): 28.613
Atomization energy at 0 K (kcal/mol): -1465.941345152
Atomization energy at 298.15 K (kcal/mol): -1473.3396762621
Atomization enthalpy at 298.15 K (kcal/mol): -1481.043604255
Atomization free energy at 298.15 K (kcal/mol): -1370.374861997