Molecule SMILES: O=CN1CC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.88878, 1.36744, 1.0679
Dipole moment mu (Debye): 4.473
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1109.9901
Zero-point vibrational energy (Hartree): 0.124043
Internal energy at 0 K (Hartree): -437.890353
Internal energy at 298.15 K (Hartree): -437.88249
Enthalpy at 298.15 K (Hartree): -437.881546
Free energy at 298.15 K (Hartree): -437.923793
Heat capacity at 298.15 K (cal/mol K): 28.576
Atomization energy at 0 K (kcal/mol): -1628.254705619
Atomization energy at 298.15 K (kcal/mol): -1637.5412113101
Atomization enthalpy at 298.15 K (kcal/mol): -1646.431131313
Atomization free energy at 298.15 K (kcal/mol): -1519.476020469