Molecule SMILES: O=C1CN2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.42625, 1.80196, 1.17909
Dipole moment mu (Debye): 3.9736
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1019.7717
Zero-point vibrational energy (Hartree): 0.124415
Internal energy at 0 K (Hartree): -437.898733
Internal energy at 298.15 K (Hartree): -437.891339
Enthalpy at 298.15 K (Hartree): -437.890395
Free energy at 298.15 K (Hartree): -437.931017
Heat capacity at 298.15 K (cal/mol K): 28.157
Atomization energy at 0 K (kcal/mol): -1633.513231039
Atomization energy at 298.15 K (kcal/mol): -1643.094038451
Atomization enthalpy at 298.15 K (kcal/mol): -1651.983958454
Atomization free energy at 298.15 K (kcal/mol): -1524.009145485