Molecule SMILES: N=C1OCC11OC2CC12
Rotational constants A, B, C (GHz): 3.19367, 1.54062, 1.26538
Dipole moment mu (Debye): 2.9462
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 999.0962
Zero-point vibrational energy (Hartree): 0.124447
Internal energy at 0 K (Hartree): -437.829291
Internal energy at 298.15 K (Hartree): -437.822038
Enthalpy at 298.15 K (Hartree): -437.821094
Free energy at 298.15 K (Hartree): -437.861151
Heat capacity at 298.15 K (cal/mol K): 28.035
Atomization energy at 0 K (kcal/mol): -1589.937751061
Atomization energy at 298.15 K (kcal/mol): -1599.6070372421
Atomization enthalpy at 298.15 K (kcal/mol): -1608.496957245
Atomization free energy at 298.15 K (kcal/mol): -1480.167601691