Molecule SMILES: N=C1OCC2CC2O1
Rotational constants A, B, C (GHz): 4.08885, 2.07632, 1.6236
Dipole moment mu (Debye): 4.4928
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 792.6125
Zero-point vibrational energy (Hartree): 0.120721
Internal energy at 0 K (Hartree): -399.792726
Internal energy at 298.15 K (Hartree): -399.786277
Enthalpy at 298.15 K (Hartree): -399.785333
Free energy at 298.15 K (Hartree): -399.82352
Heat capacity at 298.15 K (cal/mol K): 24.888
Atomization energy at 0 K (kcal/mol): -1470.840935424
Atomization energy at 298.15 K (kcal/mol): -1480.125558588
Atomization enthalpy at 298.15 K (kcal/mol): -1488.423110095
Atomization free energy at 298.15 K (kcal/mol): -1369.528979865