Molecule SMILES: OC1(C#N)C2C3CC1C23
Rotational constants A, B, C (GHz): 3.36239, 1.53493, 1.33974
Dipole moment mu (Debye): 3.2602
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 965.2731
Zero-point vibrational energy (Hartree): 0.124855
Internal energy at 0 K (Hartree): -400.706102
Internal energy at 298.15 K (Hartree): -400.698799
Enthalpy at 298.15 K (Hartree): -400.697855
Free energy at 298.15 K (Hartree): -400.737571
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1649.311397623
Atomization energy at 298.15 K (kcal/mol): -1658.949935863
Atomization enthalpy at 298.15 K (kcal/mol): -1667.839855866
Atomization free energy at 298.15 K (kcal/mol): -1539.551915906