Molecule SMILES: OC1CC2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.90351, 1.5247, 1.19669
Dipole moment mu (Debye): 5.54
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1037.8725
Zero-point vibrational energy (Hartree): 0.137371
Internal energy at 0 K (Hartree): -417.969426
Internal energy at 298.15 K (Hartree): -417.961641
Enthalpy at 298.15 K (Hartree): -417.960697
Free energy at 298.15 K (Hartree): -418.001963
Heat capacity at 298.15 K (cal/mol K): 30.006
Atomization energy at 0 K (kcal/mol): -1665.602786281
Atomization energy at 298.15 K (kcal/mol): -1675.826790418
Atomization enthalpy at 298.15 K (kcal/mol): -1685.309706426
Atomization free energy at 298.15 K (kcal/mol): -1549.519896371