Molecule SMILES: NC(C#N)C1=COC=N1
Rotational constants A, B, C (GHz): 3.38193, 1.22193, 0.94195
Dipole moment mu (Debye): 3.7978
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1160.7147
Zero-point vibrational energy (Hartree): 0.102847
Internal energy at 0 K (Hartree): -432.894959
Internal energy at 298.15 K (Hartree): -432.887088
Enthalpy at 298.15 K (Hartree): -432.886144
Free energy at 298.15 K (Hartree): -432.928195
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1470.612522148
Atomization energy at 298.15 K (kcal/mol): -1478.11627477
Atomization enthalpy at 298.15 K (kcal/mol): -1485.820202763
Atomization free energy at 298.15 K (kcal/mol): -1374.716596768