Molecule SMILES: CC12CN1CC2(O)C#N
Rotational constants A, B, C (GHz): 2.50433, 1.54129, 1.3357
Dipole moment mu (Debye): 2.8163
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1028.3363
Zero-point vibrational energy (Hartree): 0.134587
Internal energy at 0 K (Hartree): -417.972071
Internal energy at 298.15 K (Hartree): -417.963349
Enthalpy at 298.15 K (Hartree): -417.962405
Free energy at 298.15 K (Hartree): -418.005045
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1667.2625475861
Atomization energy at 298.15 K (kcal/mol): -1676.8985757901
Atomization enthalpy at 298.15 K (kcal/mol): -1686.381491798
Atomization free energy at 298.15 K (kcal/mol): -1551.453879109