Molecule SMILES: CC1(N)C2OCC12C#N
Rotational constants A, B, C (GHz): 2.27881, 1.68084, 1.1883
Dipole moment mu (Debye): 3.186
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1063.8415
Zero-point vibrational energy (Hartree): 0.135343
Internal energy at 0 K (Hartree): -417.968025
Internal energy at 298.15 K (Hartree): -417.959295
Enthalpy at 298.15 K (Hartree): -417.958351
Free energy at 298.15 K (Hartree): -418.000995
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -1664.7236461721
Atomization energy at 298.15 K (kcal/mol): -1674.354654304
Atomization enthalpy at 298.15 K (kcal/mol): -1683.837570312
Atomization free energy at 298.15 K (kcal/mol): -1548.912467659