Molecule SMILES: N=C1OC(=O)C2COC12
Rotational constants A, B, C (GHz): 2.36258, 2.02272, 1.21046
Dipole moment mu (Debye): 2.2377
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 964.5418
Zero-point vibrational energy (Hartree): 0.102318
Internal energy at 0 K (Hartree): -473.845419
Internal energy at 298.15 K (Hartree): -473.838496
Enthalpy at 298.15 K (Hartree): -473.837552
Free energy at 298.15 K (Hartree): -473.877317
Heat capacity at 298.15 K (cal/mol K): 25.709
Atomization energy at 0 K (kcal/mol): -1463.724983364
Atomization energy at 298.15 K (kcal/mol): -1471.823614518
Atomization enthalpy at 298.15 K (kcal/mol): -1479.527542511
Atomization free energy at 298.15 K (kcal/mol): -1367.093617436