Molecule SMILES: N=C1OC23CC12OCC3
Rotational constants A, B, C (GHz): 2.83243, 1.75919, 1.57726
Dipole moment mu (Debye): 3.2458
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 906.7381
Zero-point vibrational energy (Hartree): 0.125279
Internal energy at 0 K (Hartree): -437.831069
Internal energy at 298.15 K (Hartree): -437.824143
Enthalpy at 298.15 K (Hartree): -437.823199
Free energy at 298.15 K (Hartree): -437.862331
Heat capacity at 298.15 K (cal/mol K): 27.586
Atomization energy at 0 K (kcal/mol): -1591.0534620631
Atomization energy at 298.15 K (kcal/mol): -1600.927943687
Atomization enthalpy at 298.15 K (kcal/mol): -1609.81786369
Atomization free energy at 298.15 K (kcal/mol): -1480.908062311