Molecule SMILES: C1C23CN=COC12CO3
Rotational constants A, B, C (GHz): 2.98075, 1.86136, 1.5469
Dipole moment mu (Debye): 1.2143
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 884.064
Zero-point vibrational energy (Hartree): 0.12597
Internal energy at 0 K (Hartree): -437.835216
Internal energy at 298.15 K (Hartree): -437.828528
Enthalpy at 298.15 K (Hartree): -437.827584
Free energy at 298.15 K (Hartree): -437.866188
Heat capacity at 298.15 K (cal/mol K): 26.771
Atomization energy at 0 K (kcal/mol): -1593.655741886
Atomization energy at 298.15 K (kcal/mol): -1603.679570652
Atomization enthalpy at 298.15 K (kcal/mol): -1612.569490655
Atomization free energy at 298.15 K (kcal/mol): -1483.328364524