Molecule SMILES: OC12CC1NC(C2)C#N
Rotational constants A, B, C (GHz): 3.81338, 1.11017, 0.97983
Dipole moment mu (Debye): 4.2461
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1192.6687
Zero-point vibrational energy (Hartree): 0.137317
Internal energy at 0 K (Hartree): -417.995303
Internal energy at 298.15 K (Hartree): -417.987334
Enthalpy at 298.15 K (Hartree): -417.98639
Free energy at 298.15 K (Hartree): -418.027702
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1681.840836674
Atomization energy at 298.15 K (kcal/mol): -1691.949379155
Atomization enthalpy at 298.15 K (kcal/mol): -1701.432295163
Atomization free energy at 298.15 K (kcal/mol): -1565.671350522