Molecule SMILES: O=CN1C2CC(=O)C12
Rotational constants A, B, C (GHz): 5.24217, 1.41519, 1.19815
Dipole moment mu (Debye): 4.1348
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 941.9238
Zero-point vibrational energy (Hartree): 0.094277
Internal energy at 0 K (Hartree): -398.579879
Internal energy at 298.15 K (Hartree): -398.573009
Enthalpy at 298.15 K (Hartree): -398.572065
Free energy at 298.15 K (Hartree): -398.611347
Heat capacity at 298.15 K (cal/mol K): 24.801
Atomization energy at 0 K (kcal/mol): -1337.620147215
Atomization energy at 298.15 K (kcal/mol): -1344.8634836021
Atomization enthalpy at 298.15 K (kcal/mol): -1351.975043099
Atomization free energy at 298.15 K (kcal/mol): -1250.1020944941