Molecule SMILES: N=C1OC(=O)CC2OC12
Rotational constants A, B, C (GHz): 2.47824, 1.8618, 1.21886
Dipole moment mu (Debye): 3.4727
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 972.7442
Zero-point vibrational energy (Hartree): 0.101572
Internal energy at 0 K (Hartree): -473.850302
Internal energy at 298.15 K (Hartree): -473.843225
Enthalpy at 298.15 K (Hartree): -473.84228
Free energy at 298.15 K (Hartree): -473.882256
Heat capacity at 298.15 K (cal/mol K): 26.615
Atomization energy at 0 K (kcal/mol): -1466.7891098111
Atomization energy at 298.15 K (kcal/mol): -1474.791104579
Atomization enthalpy at 298.15 K (kcal/mol): -1482.494405063
Atomization free energy at 298.15 K (kcal/mol): -1370.192884387