Molecule SMILES: N=C1OCC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.03952, 1.54636, 1.20292
Dipole moment mu (Debye): 0.4695
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 990.9641
Zero-point vibrational energy (Hartree): 0.101352
Internal energy at 0 K (Hartree): -473.821335
Internal energy at 298.15 K (Hartree): -473.81409
Enthalpy at 298.15 K (Hartree): -473.813145
Free energy at 298.15 K (Hartree): -473.853474
Heat capacity at 298.15 K (cal/mol K): 26.914
Atomization energy at 0 K (kcal/mol): -1448.612056608
Atomization energy at 298.15 K (kcal/mol): -1456.508629864
Atomization enthalpy at 298.15 K (kcal/mol): -1464.211930348
Atomization free energy at 298.15 K (kcal/mol): -1352.131920349