Molecule SMILES: OC12CC3C1N(C=O)C23
Rotational constants A, B, C (GHz): 3.35386, 1.46648, 1.22203
Dipole moment mu (Debye): 3.9978
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1015.0088
Zero-point vibrational energy (Hartree): 0.123491
Internal energy at 0 K (Hartree): -437.809324
Internal energy at 298.15 K (Hartree): -437.801794
Enthalpy at 298.15 K (Hartree): -437.80085
Free energy at 298.15 K (Hartree): -437.841428
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1577.408278858
Atomization energy at 298.15 K (kcal/mol): -1586.903745046
Atomization enthalpy at 298.15 K (kcal/mol): -1595.7936650491
Atomization free energy at 298.15 K (kcal/mol): -1467.791241684