Molecule SMILES: CC12CN1CC(=O)C2
Rotational constants A, B, C (GHz): 4.10049, 1.7295, 1.44761
Dipole moment mu (Debye): 2.1018
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 896.2578
Zero-point vibrational energy (Hartree): 0.141945
Internal energy at 0 K (Hartree): -363.870935
Internal energy at 298.15 K (Hartree): -363.863621
Enthalpy at 298.15 K (Hartree): -363.862677
Free energy at 298.15 K (Hartree): -363.902373
Heat capacity at 298.15 K (cal/mol K): 28.259
Atomization energy at 0 K (kcal/mol): -1656.251019654
Atomization energy at 298.15 K (kcal/mol): -1666.7705805301
Atomization enthalpy at 298.15 K (kcal/mol): -1676.254124047
Atomization free energy at 298.15 K (kcal/mol): -1542.228241791