Molecule SMILES: NC12CC1(OC2=N)C#C
Rotational constants A, B, C (GHz): 2.77702, 1.40682, 1.17339
Dipole moment mu (Debye): 1.6074
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1072.5825
Zero-point vibrational energy (Hartree): 0.111299
Internal energy at 0 K (Hartree): -416.736737
Internal energy at 298.15 K (Hartree): -416.728422
Enthalpy at 298.15 K (Hartree): -416.727478
Free energy at 298.15 K (Hartree): -416.769404
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1519.930964494
Atomization energy at 298.15 K (kcal/mol): -1528.045283373
Atomization enthalpy at 298.15 K (kcal/mol): -1536.342207371
Atomization free energy at 298.15 K (kcal/mol): -1417.300612526