Molecule SMILES: NC1C2OC3C2C13C#N
Rotational constants A, B, C (GHz): 2.91088, 1.58707, 1.24099
Dipole moment mu (Debye): 2.7324
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 988.3155
Zero-point vibrational energy (Hartree): 0.113887
Internal energy at 0 K (Hartree): -416.746901
Internal energy at 298.15 K (Hartree): -416.739698
Enthalpy at 298.15 K (Hartree): -416.738754
Free energy at 298.15 K (Hartree): -416.778475
Heat capacity at 298.15 K (cal/mol K): 28.167
Atomization energy at 0 K (kcal/mol): -1526.30896597
Atomization energy at 298.15 K (kcal/mol): -1535.121074857
Atomization enthalpy at 298.15 K (kcal/mol): -1543.417998855
Atomization free energy at 298.15 K (kcal/mol): -1422.992746665