Molecule SMILES: N=C1OCC2OCC=C12
Rotational constants A, B, C (GHz): 3.3135, 1.55317, 1.10999
Dipole moment mu (Debye): 1.7462
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1044.5836
Zero-point vibrational energy (Hartree): 0.126626
Internal energy at 0 K (Hartree): -437.892591
Internal energy at 298.15 K (Hartree): -437.885577
Enthalpy at 298.15 K (Hartree): -437.884633
Free energy at 298.15 K (Hartree): -437.924209
Heat capacity at 298.15 K (cal/mol K): 26.959
Atomization energy at 0 K (kcal/mol): -1629.659070761
Atomization energy at 298.15 K (kcal/mol): -1639.4783315931
Atomization enthalpy at 298.15 K (kcal/mol): -1648.368251596
Atomization free energy at 298.15 K (kcal/mol): -1519.737064213