Molecule SMILES: O=CC12CCN1C(=O)C2
Rotational constants A, B, C (GHz): 3.38152, 1.3353, 1.12134
Dipole moment mu (Debye): 1.5631
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1069.4332
Zero-point vibrational energy (Hartree): 0.123585
Internal energy at 0 K (Hartree): -437.88157
Internal energy at 298.15 K (Hartree): -437.873741
Enthalpy at 298.15 K (Hartree): -437.872797
Free energy at 298.15 K (Hartree): -437.914314
Heat capacity at 298.15 K (cal/mol K): 29.032
Atomization energy at 0 K (kcal/mol): -1622.7432940721
Atomization energy at 298.15 K (kcal/mol): -1632.051135069
Atomization enthalpy at 298.15 K (kcal/mol): -1640.941055072
Atomization free energy at 298.15 K (kcal/mol): -1513.5278626581