Molecule SMILES: N=C1OCC2OCC12
Rotational constants A, B, C (GHz): 3.59711, 2.25769, 1.60853
Dipole moment mu (Debye): 2.1439
Isotropic polarizability alpha (Bohr^3): 61.6
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 787.3659
Zero-point vibrational energy (Hartree): 0.121203
Internal energy at 0 K (Hartree): -399.795241
Internal energy at 298.15 K (Hartree): -399.788863
Enthalpy at 298.15 K (Hartree): -399.787919
Free energy at 298.15 K (Hartree): -399.826127
Heat capacity at 298.15 K (cal/mol K): 23.946
Atomization energy at 0 K (kcal/mol): -1472.419120559
Atomization energy at 298.15 K (kcal/mol): -1481.748296862
Atomization enthalpy at 298.15 K (kcal/mol): -1490.045848369
Atomization free energy at 298.15 K (kcal/mol): -1371.164895828