Molecule SMILES: O=CC1CC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.14155, 1.3444, 1.08285
Dipole moment mu (Debye): 2.0225
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1087.2236
Zero-point vibrational energy (Hartree): 0.123857
Internal energy at 0 K (Hartree): -437.888183
Internal energy at 298.15 K (Hartree): -437.880449
Enthalpy at 298.15 K (Hartree): -437.879505
Free energy at 298.15 K (Hartree): -437.921098
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1626.8930110891
Atomization energy at 298.15 K (kcal/mol): -1636.260465441
Atomization enthalpy at 298.15 K (kcal/mol): -1645.150385444
Atomization free energy at 298.15 K (kcal/mol): -1517.784883714