Molecule SMILES: CN1CC2CC(=O)C12
Rotational constants A, B, C (GHz): 3.02314, 2.30524, 1.5692
Dipole moment mu (Debye): 2.376
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 843.5171
Zero-point vibrational energy (Hartree): 0.141859
Internal energy at 0 K (Hartree): -363.8346
Internal energy at 298.15 K (Hartree): -363.827185
Enthalpy at 298.15 K (Hartree): -363.82624
Free energy at 298.15 K (Hartree): -363.866353
Heat capacity at 298.15 K (cal/mol K): 27.748
Atomization energy at 0 K (kcal/mol): -1633.450480139
Atomization energy at 298.15 K (kcal/mol): -1643.906662606
Atomization enthalpy at 298.15 K (kcal/mol): -1653.389578614
Atomization free energy at 298.15 K (kcal/mol): -1519.625367611