Molecule SMILES: O=CC1NC11CC(=O)C1
Rotational constants A, B, C (GHz): 3.78722, 0.92507, 0.84841
Dipole moment mu (Debye): 2.6064
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1333.8281
Zero-point vibrational energy (Hartree): 0.12173
Internal energy at 0 K (Hartree): -437.869444
Internal energy at 298.15 K (Hartree): -437.861065
Enthalpy at 298.15 K (Hartree): -437.860121
Free energy at 298.15 K (Hartree): -437.903479
Heat capacity at 298.15 K (cal/mol K): 30.685
Atomization energy at 0 K (kcal/mol): -1615.134119938
Atomization energy at 298.15 K (kcal/mol): -1624.0968309851
Atomization enthalpy at 298.15 K (kcal/mol): -1632.986750988
Atomization free energy at 298.15 K (kcal/mol): -1506.728802643