Molecule SMILES: CC1OC2C1C2(N)C#N
Rotational constants A, B, C (GHz): 3.84436, 1.10014, 1.01854
Dipole moment mu (Debye): 2.8277
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1204.0252
Zero-point vibrational energy (Hartree): 0.13546
Internal energy at 0 K (Hartree): -417.971252
Internal energy at 298.15 K (Hartree): -417.962666
Enthalpy at 298.15 K (Hartree): -417.961722
Free energy at 298.15 K (Hartree): -418.004161
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1666.7486177151
Atomization energy at 298.15 K (kcal/mol): -1676.469987143
Atomization enthalpy at 298.15 K (kcal/mol): -1685.952903151
Atomization free energy at 298.15 K (kcal/mol): -1550.899161153