Molecule SMILES: N=C1OCC23CC12CO3
Rotational constants A, B, C (GHz): 2.9283, 1.7724, 1.45943
Dipole moment mu (Debye): 1.7294
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 918.2019
Zero-point vibrational energy (Hartree): 0.126031
Internal energy at 0 K (Hartree): -437.834956
Internal energy at 298.15 K (Hartree): -437.828096
Enthalpy at 298.15 K (Hartree): -437.827152
Free energy at 298.15 K (Hartree): -437.866141
Heat capacity at 298.15 K (cal/mol K): 27.185
Atomization energy at 0 K (kcal/mol): -1593.492589546
Atomization energy at 298.15 K (kcal/mol): -1603.408486764
Atomization enthalpy at 298.15 K (kcal/mol): -1612.298406767
Atomization free energy at 298.15 K (kcal/mol): -1483.2988716011