Molecule SMILES: N=C1OCOCC=C1
Rotational constants A, B, C (GHz): 3.75108, 1.98123, 1.36756
Dipole moment mu (Debye): 3.1718
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 868.6869
Zero-point vibrational energy (Hartree): 0.120979
Internal energy at 0 K (Hartree): -399.804128
Internal energy at 298.15 K (Hartree): -399.797389
Enthalpy at 298.15 K (Hartree): -399.796445
Free energy at 298.15 K (Hartree): -399.835282
Heat capacity at 298.15 K (cal/mol K): 25.3
Atomization energy at 0 K (kcal/mol): -1477.995793042
Atomization energy at 298.15 K (kcal/mol): -1487.098438596
Atomization enthalpy at 298.15 K (kcal/mol): -1495.395990103
Atomization free energy at 298.15 K (kcal/mol): -1376.909740723