Molecule SMILES: O=CC1NC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.68383, 1.45334, 1.075
Dipole moment mu (Debye): 4.8804
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1096.6439
Zero-point vibrational energy (Hartree): 0.123179
Internal energy at 0 K (Hartree): -437.862563
Internal energy at 298.15 K (Hartree): -437.854627
Enthalpy at 298.15 K (Hartree): -437.853683
Free energy at 298.15 K (Hartree): -437.895887
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1610.8162305091
Atomization energy at 298.15 K (kcal/mol): -1620.0569280431
Atomization enthalpy at 298.15 K (kcal/mol): -1628.946848046
Atomization free energy at 298.15 K (kcal/mol): -1501.9647543151