Molecule SMILES: NC1(CC2OC12)C#N
Rotational constants A, B, C (GHz): 3.96158, 1.75447, 1.5658
Dipole moment mu (Debye): 2.8262
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 823.909
Zero-point vibrational energy (Hartree): 0.107353
Internal energy at 0 K (Hartree): -378.681403
Internal energy at 298.15 K (Hartree): -378.674344
Enthalpy at 298.15 K (Hartree): -378.673399
Free energy at 298.15 K (Hartree): -378.712465
Heat capacity at 298.15 K (cal/mol K): 26.743
Atomization energy at 0 K (kcal/mol): -1389.056432436
Atomization energy at 298.15 K (kcal/mol): -1397.069722366
Atomization enthalpy at 298.15 K (kcal/mol): -1404.773650359
Atomization free energy at 298.15 K (kcal/mol): -1294.546046928