Molecule SMILES: NC12CC1(C#N)C1OC21
Rotational constants A, B, C (GHz): 3.30505, 1.18051, 0.87558
Dipole moment mu (Debye): 5.3938
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1235.0163
Zero-point vibrational energy (Hartree): 0.114459
Internal energy at 0 K (Hartree): -416.83299
Internal energy at 298.15 K (Hartree): -416.825054
Enthalpy at 298.15 K (Hartree): -416.82411
Free energy at 298.15 K (Hartree): -416.865649
Heat capacity at 298.15 K (cal/mol K): 29.822
Atomization energy at 0 K (kcal/mol): -1580.330588271
Atomization energy at 298.15 K (kcal/mol): -1588.6827330611
Atomization enthalpy at 298.15 K (kcal/mol): -1596.979657059
Atomization free energy at 298.15 K (kcal/mol): -1477.695216231