Molecule SMILES: O=CC12COC3C(N1)C23
Rotational constants A, B, C (GHz): 3.31732, 1.56624, 1.33292
Dipole moment mu (Debye): 2.0959
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 954.6699
Zero-point vibrational energy (Hartree): 0.125297
Internal energy at 0 K (Hartree): -437.836735
Internal energy at 298.15 K (Hartree): -437.829699
Enthalpy at 298.15 K (Hartree): -437.828755
Free energy at 298.15 K (Hartree): -437.868665
Heat capacity at 298.15 K (cal/mol K): 27.129
Atomization energy at 0 K (kcal/mol): -1594.608928057
Atomization energy at 298.15 K (kcal/mol): -1604.414383691
Atomization enthalpy at 298.15 K (kcal/mol): -1613.304303694
Atomization free energy at 298.15 K (kcal/mol): -1484.882704317