Molecule SMILES: NC1C2OCC2C1C#N
Rotational constants A, B, C (GHz): 2.35664, 1.71077, 1.35192
Dipole moment mu (Debye): 3.6916
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 995.8515
Zero-point vibrational energy (Hartree): 0.137713
Internal energy at 0 K (Hartree): -417.977284
Internal energy at 298.15 K (Hartree): -417.969386
Enthalpy at 298.15 K (Hartree): -417.968442
Free energy at 298.15 K (Hartree): -418.009943
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1670.533752003
Atomization energy at 298.15 K (kcal/mol): -1680.686847623
Atomization enthalpy at 298.15 K (kcal/mol): -1690.169763631
Atomization free energy at 298.15 K (kcal/mol): -1554.527418191